CAS 1205-64-7 N-(3-Methylphenyl)aniline (HCID 14569)

Names & identifiers

Preferred name: N-(3-Methylphenyl)aniline
IUPAC: 3-methyl-N-phenylaniline
English name: 3-Methyldiphenylamine
Molecular formula: C13H13N
Molecular weight: 183.25

Names & synonyms

3-METHYLDIPHENYLAMINE1205-64-73-methyl-N-phenylanilineN-Phenyl-m-toluidineBenzenamine, 3-methyl-N-phenyl-N-Phenyl-3-methylanilineN-(3-Methylphenyl)aniline(3-methylphenyl)phenylamine3-Methyl-N-phenylbenzenamineDTXSID9044790phenyl-m-tolylamineN-(3-Methylphenyl)-N-phenylamine

Show more names

MDAMDA(+/-)-MDAN-PHENYL-M-3-Methyldianiline3-two MethylanilinePhenyl-m-tolyl-amine

EINECS 214-885-8N-PHENYL-3-TOLUIDINEM-TOLUIDINE, N-PHENYL-7597YZ9367DTXCID7024790TWPMMLHBHPYSMT-UHFFFAOYSA-RefChem:826697214-885-8

Database identifiers

CAS: 1205-64-7
PubChem CID: 14569
DTXSID: DTXSID9044790
ChEMBL: CHEMBL1339734
UNII: 7597YZ9367
EC Number: 214-885-8
Nikkaji: J29.921I

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 161

Experimental & physicochemical properties

Collision Cross Section143.2 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9044790]

Physicochemical properties

Melting point: 30 °C · 30 °C
Boiling point: 315 °C/724 · 315 °C/724 mmHg (lit.)
Density: 1.066 g/mL · 1.066 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.635(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: clear liquid
pka: 0.97 · 0.97±0.30(Predicted)
color: Colorless to Yellow to Orange
InChI: InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKey: TWPMMLHBHPYSMT-UHFFFAOYSA-N
SMILES: C1(NC2=CC=CC=C2)=CC=CC(C)=C1
CAS DataBase Reference: 1205 · 1205-64-7(CAS DataBase Reference)
FDA UNII: 7597 YZ9367 · 7597YZ9367
EPA Substance Registry System: -3 · N-Phenyl-3-methylaniline (1205-64-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29214990 · 29214990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29214990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenamine, 3-methyl-N-phenyl-: ACTIVE

Applications · 1 item

Uses3-methyldiphenylamine and its derivatives are widely used in the OLED devices as an organic semiconductor. Organic and polymer photovoltaics have the potential to become a flexible low-cost alternative to inorganic semiconductor-based photovoltaics[1].