Triphenylamine

Athanor · official

C₁₈H₁₅N · 245.3 g/mol

IUPAC name: N,N-diphenylaniline

Also called TPA, hole transport material

Reagents Rings

Open in Athanor

Drawn from its SMILES with RDKit

WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name: N,N-diphenylaniline
Synonyms: TPA, hole transport material, N,N-Diphenylaniline
+ 37 more
Benzenamine, N,N-diphenyl-, Triphenyl amine, N,N-Diphenylbenzenamine, Amine, triphenyl, CCRIS 4887, UNII-NJS65M2DS2, HSDB 2098, AI3-17278, EINECS 210-035-5, NJS65M2DS2, NSC 66458, N,N-DIPHENYLANILINE [HSDB], NSC-66458, DTXSID4022076, N,NDiphenylaniline, N,NDiphenylbenzenamine, RefChem:191895, Triphenyl amine (ACGIH), DTXCID702076, Benzenamine, N,N-diphenyl-(9CI), 210-035-5, InChI=1/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15, ODHXBMXNKOYIBV-UHFFFAOYSA-N, diphenylaniline, MFCD00003020, Benzenamine,N-diphenyl-, SCHEMBL30959, BIDD:GT0660, AKOS015840682, CS-W012714, T0507, N,N,N-Triphenylamine, triphenyl-amine, N,N-Diph, Triphenylamine, 98%, aniline, N,N-diphenyl-, N,N,N-Triphenylamine #
Molecular formula: C₁₈H₁₅N
Empirical formula: C₁₈H₁₅N
Molecular weight: 245.3 g/mol
Exact mass: 245.12045
CAS number: 603-34-9
PubChem CID: 11775
Canonical SMILES: C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3
Isomeric SMILES: C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKey: ODHXBMXNKOYIBV-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless solid[4]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Crystals or off-white lumpy solid. (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.
– COLOURLESS-TO-WHITE POWDER WITH CHARACTERISTIC ODOUR. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless solid. [3] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless solid [4] Hazardous Substances Data Bank (HSDB)cites NIOSH; National Institute for Occupational Safety and Health/Pocket Guide to Chemical Hazards on Triphenylamine. Available from, as of June 30, 2000: https://www.cdc.gov/niosh/npg/npgd0643.html
Melting point: 126.5 °C[2]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
127 °C 261 °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.
126.5 °Cshown 126.5 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
127 °C 261 °F [3] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 365 °C[2]
4 values
2 of 3 sources agree on it (most common value).
Value As written Source
347 to 348 °C 657 to 658 °F at 760 mmHg [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.
195 to 205 °C 383-401 °F at 10-22 mmHg (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.
365 °Cshown 365 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
365 °C 689 °F [3] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.774 at 0 °C (32 °F) (NTP, 1992) - Less dense than water[1]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
–shown 0.774 at 32 °F (NTP, 1992) - Less dense 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.
– 0.77 g/cm³ [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.77 [3] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water: very poor[2]
3 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 68 °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 Solubility in water: very poor [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– Insoluble [3] The National Institute for Occupational Safety and Health (NIOSH)
log P: 5.74[2]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow= 5.74 [4] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 155
–shown 5.74 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 3.92 × 10⁻⁴ mmHg @ 25 °C[4]
Flash point: 180 °C o.c.[2]

Value	As written	Source
–	Crystals or off-white lumpy solid. (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.
–	COLOURLESS-TO-WHITE POWDER WITH CHARACTERISTIC ODOUR.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless solid.	[3] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless solid	[4] Hazardous Substances Data Bank (HSDB)cites NIOSH; National Institute for Occupational Safety and Health/Pocket Guide to Chemical Hazards on Triphenylamine. Available from, as of June 30, 2000: https://www.cdc.gov/niosh/npg/npgd0643.html

Value	As written	Source
127 °C	261 °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.
126.5 °Cshown	126.5 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
127 °C	261 °F	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
347 to 348 °C	657 to 658 °F at 760 mmHg	[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.
195 to 205 °C	383-401 °F at 10-22 mmHg (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.
365 °Cshown	365 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
365 °C	689 °F	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	0.774 at 32 °F (NTP, 1992) - Less dense 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.
–	0.77 g/cm³	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.77	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	less than 1 mg/mL at 68 °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	Solubility in water: very poor	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Insoluble	[3] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow= 5.74	[4] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 155
–shown	5.74	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

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: 19
Rings: 3
Aromatic rings: 3
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 0
H-bond acceptors: 1
Rotatable bonds: 3
TPSA (Å²): 3.2
Formal charge: 0
XLogP3: 5.7 PubChem
Complexity: 202 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: D3 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C88.13%
H6.16%
N5.71%

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: 5.16 Crippen (Wildman and Crippen 1999)
log S (water solubility): -5.11 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.18 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 245.33
log P ≤ 5 (Crippen): 5.16
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 1

Breaks 1 of the 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: 49 company reports to ECHA. Source [5].

Harmful or irritant

H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation (10.2% of reports)

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

Exposure limits

PEL: None See Appendix G[3]
REL: TWA 5 mg/m3[3]
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 - If this chemical contacts the skin, wash the contaminated skin with soap and water. Breathing: Respiratory support Swallow: Medical attention immediately - If this chemical has been swallowed, get medical attention immediately.[3]
Fresh air, rest.[2]
Rinse and then wash skin with water and soap.[2]

Storage

Separated from acids, strong oxidants and halogens.[2]

Incompatibilities

None reported[3]

Safety data sheets on the supplier’s page: Hairui Chemical, CATO Research Chemicals Inc., AiFChem, an XtalPi Company.

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

Spectra

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]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · 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]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[7]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[8]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.