Iodoform

Athanor · official

CHI₃ · 393.732 g/mol

Also called triiodomethane, iodoform test

Drawn from its SMILES with RDKit

WarningHarmful in contact with skin · Causes skin irritation · Causes serious eye irritation · Harmful if inhaled · May cause respiratory irritation

Names and identifiers

IUPAC name: iodoform
Synonyms: triiodomethane, iodoform test, Triiodomethane
+ 37 more
Methane, triiodo-, Carbon triiodide, Jodoform, Trijodmethane, Dezinfekt V, Iodoformum, NCI-C04568, DTXSID4020743, NSC-26251, KXI2J76489, DTXCID40743, CHEBI:37758, tri-iodomethane, RefChem:5907, 200-874-5, 685-642-5, CHI3, MFCD00001069, NCGC00091389-01, Jodoform [Czech], Iodoform [JAN], Trijodmethane [Czech], CAS-75-47-8, CCRIS 346, HSDB 4099, Iodoform [USP:JAN], EINECS 200-874-5, NSC 26251, Carbontriiodide, UNII-KXI2J76489, methyl triiodide, AI3-52396, Iodoform, 99%, IODOFORM [HSDB], IODOFORM [MI], WLN: IYII, IODOFORMUM [HPUS]
Molecular formula: CHI₃
Empirical formula: CHI₃
Molecular weight: 393.732 g/mol
Exact mass: 393.72120
CAS number: 75-47-8
PubChem CID: 6374
Canonical SMILES: C(I)(I)I
Isomeric SMILES: C(I)(I)I
InChI: InChI=1S/CHI3/c2-1(3)4/h1H
InChIKey: OKJPEAGHQZHRQV-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Iodoform appears as bright yellow or yellow powder or crystals. Penetrating odor. Unctuous feel. Odor threshold 0.4 ppb. (NTP, 1992)[1]
3 values
From CAMEO Chemicals, the most authoritative source here.
Value As written Source
–shown Iodoform appears as bright yellow or yellow powder or crystals. Penetrating odor. Unctuous feel. Odor threshold 0.4 ppb. (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– Yellow to greenish-yellow powder or crystalline solid with a pungent, disagreeable odor. [2] Occupational Safety and Health Administration (OSHA)
– Yellow to greenish-yellow powder or crystalline solid with a pungent, disagreeable odor. [antiseptic for external use] [3] The National Institute for Occupational Safety and Health (NIOSH)
Melting point: 120 °C (248 °F, NTP 1992)[1]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
120 °Cshown 248 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
119 °C 246 °F [2] Occupational Safety and Health Administration (OSHA)
119 °C 246 °F [3] The National Institute for Occupational Safety and Health (NIOSH)
3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Boiling point: 218 °C (424 °F) at 760 mmHg (Sublimes) (NTP, 1992)[1]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
218 °Cshown 424 °F at 760 mmHg (Sublimes) (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
218 °C 424 °F (sublimes) [2] Occupational Safety and Health Administration (OSHA)
210 °C 410 °F (Decomposes) [3] The National Institute for Occupational Safety and Health (NIOSH)
Density: 4.008 at 20 °C (68 °F) (NTP, 1992) - Denser than water[1]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
–shown 4.008 at 68 °F (NTP, 1992) - Denser than water [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– 4.008 [2] Occupational Safety and Health Administration (OSHA)
– 4.01 [3] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: 13.6 g/100 ml ether @ 25 °C[4]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 75 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown 13.6 g/100 ml ether @ 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. 13(81) 668
– 7.8 g/100 ml ethanol @ 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. 13(81) 668
– In water, 100 mg/l @ room temperature. [4] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; Aquasol Data Base of Water Solubility Ver 5, Tuscon, AZ: Univ Arizona, College of Pharmacy (1992)
– 0.01% [3] The National Institute for Occupational Safety and Health (NIOSH)
Refractive index: INDEX OF REFRACTION: 1.8 @ 20 °C[4]

Value	As written	Source
–shown	Iodoform appears as bright yellow or yellow powder or crystals. Penetrating odor. Unctuous feel. Odor threshold 0.4 ppb. (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	Yellow to greenish-yellow powder or crystalline solid with a pungent, disagreeable odor.	[2] Occupational Safety and Health Administration (OSHA)
–	Yellow to greenish-yellow powder or crystalline solid with a pungent, disagreeable odor. [antiseptic for external use]	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
120 °Cshown	248 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
119 °C	246 °F	[2] Occupational Safety and Health Administration (OSHA)
119 °C	246 °F	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
218 °Cshown	424 °F at 760 mmHg (Sublimes) (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
218 °C	424 °F (sublimes)	[2] Occupational Safety and Health Administration (OSHA)
210 °C	410 °F (Decomposes)	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	4.008 at 68 °F (NTP, 1992) - Denser than water	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	4.008	[2] Occupational Safety and Health Administration (OSHA)
–	4.01	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	less than 1 mg/mL at 75 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown	13.6 g/100 ml ether @ 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. 13(81) 668
–	7.8 g/100 ml ethanol @ 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. 13(81) 668
–	In water, 100 mg/l @ room temperature.	[4] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; Aquasol Data Base of Water Solubility Ver 5, Tuscon, AZ: Univ Arizona, College of Pharmacy (1992)
–	0.01%	[3] The National Institute for Occupational Safety and Health (NIOSH)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 4
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 0
TPSA (Å²): 0
Formal charge: 0
XLogP3: 2.7 PubChem
Complexity: 8 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C3v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C3.05%
H0.26%
I96.69%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 2.58 Crippen (Wildman and Crippen 1999)
log S (water solubility): -3.9 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 4.31 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 393.73
log P ≤ 5 (Crippen): 2.58
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 1,363 company reports to ECHA. Source [5].

Harmful or irritant

H312Harmful in contact with skin (99.1% of reports)
H315Causes skin irritation (99.9% of reports)
H319Causes serious eye irritation (99.9% of reports)
H332Harmful if inhaled (99% of reports)
H335May cause respiratory irritation (99.8% of reports)

Precautionary statements: P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (3)

[5] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1363) of reports.
[5] European Chemicals Agency (ECHA) · 1,363 reports · WarningH312, H315, H319, H332, H335
[5] European Chemicals Agency (ECHA) · WarningH302, H312, H319, H332, H411

Exposure limits

PEL: None See Appendix G[3]
REL-TWA (Time Weighted Average): 0.6 ppm (10 mg/m³)[2]
REL: TWA 0.6 ppm (10 mg/m3)[3]
TLV-TWA (Time Weighted Average): 0.001 ppm (inhalable fraction and vapor) [2021][2]
IDLH: N.D. See: IDLH index[3]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
(General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Soap wash immediately - If this chemical contacts the skin, immediately wash the contaminated skin with soap and water.[3]

Storage

Store in a cool place in airtight containers. Protect from light.[4]

Incompatibilities

Incompatibile with ... Lithium, acetone.[4]
Incompatibilites: Alkalis, oxidizing agents, lead salts[4]
Strong oxidizers, lithium, metallic salts (e.g., mercuric oxide, silver nitrate), strong bases, calomel, tannin.[4]
For more Hazardous Reactivities and Incompatibilities (Complete) data for iodoform (6 total), please visit the HSDB record page.[4]

Safety data sheets on the supplier’s page: Alfa Chemistry, CAPOT, VladaChem.

Always read the supplier’s safety data sheet before working with it.

Spectra

NMRHazardous Substances Data Bank (HSDB)
1H NMRSpectraBase (Varian A-60)
13C NMRSpectraBase
GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
UVHazardous Substances Data Bank (HSDB)
IRHazardous Substances Data Bank (HSDB)
FTIRSpectraBase (Bruker IFS 85 · KBr-Pellet)
ATR-IRSpectraBase
Vapor Phase IRSpectraBase
RamanSpectraBase

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[3]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[4]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[6]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.