3-methyl-N-phenylaniline

• ChemBase ID: 69784
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: N(c1cc(ccc1)C)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)Nc1ccccc1
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-phenylaniline
• IUPAC Traditional name: 3-methyl diphenyl amine
• Synonyms: 3-Methyldiphenylamine; N-Phenyl-m-toluidine; 3-Methyldiphenylamine; 3-甲基二苯胺; 3-甲基二苯基胺

Database IDs

• CAS Number: 1205-64-7
• EC Number: 214-885-8
• MDL Number: MFCD00008530
• PubChem SID: 24851060; 162035509
• PubChem CID: 14569

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.926582
• LogD (pH = 7.4): 3.9265928
• Log P: 3.926593
• Molar Refractivity: 59.5854 cm^3
• Polarizability: 22.904295 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27°C
• Boiling Point: 315 °C/724 mmHg(lit.); 317°C
• Flash Point: 113 °C; 147°C(297°F); 235.4 °F
• Density: 1.066; 1.066 g/mL at 25 °C(lit.)
• Refractive Index: 1.6350; n20/D 1.635(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: CH3C6H4NHC6H5

DETAILS

Sigma Aldrich - 183512

Packaging
10, 50 g in glass bottle