N,3-dimethylaniline

• ChemBase ID: 139563
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: Cc1cccc(c1)NC
• Canonical SMILES: CNc1cccc(c1)C
• InChI: InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3
• InChIKey: FBGJJTQNZVNEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethylaniline
• IUPAC Traditional name: benzenamine, N,3-dimethyl-
• Synonyms: N,3-dimethylaniline; N-Methyl-3-toluidine; N-Methyl-m-toluidine; N-甲基-3-甲苯胺; N-甲基-间甲苯胺

Database IDs

• CAS Number: 696-44-6
• EC Number: 211-795-0
• MDL Number: MFCD00035787
• PubChem SID: 24881466; 162233811
• PubChem CID: 69675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8817074
• LogD (pH = 7.4): 1.9583744
• Log P: 1.9594454
• Molar Refractivity: 41.293 cm^3
• Polarizability: 15.109525 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-206 °C/5 mmHg(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.957 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5560(lit.)
• Hydrophobicity(logP): 2.14

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-33-52/53
• Safety Statements: 28-36/37-45-61
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H412
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: CH3C6H4NHCH3

DETAILS

Sigma Aldrich - 593729

Packaging
1 g in glass bottle