methyl[(3-methylphenyl)methyl]amine

• ChemBase ID: 141726
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: Cc1cccc(c1)CNC
• Canonical SMILES: CNCc1cccc(c1)C
• InChI: InChI=1S/C9H13N/c1-8-4-3-5-9(6-8)7-10-2/h3-6,10H,7H2,1-2H3
• InChIKey: WCTNVGNEUDTSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methylphenyl)methyl]amine
• IUPAC Traditional name: methyl[(3-methylphenyl)methyl]amine
• Synonyms: (3-Methylbenzyl)methylamine; 3-Methyl-N-methylbenzylamine; methyl[(3-methylphenyl)methyl]amine; 3-甲基-N-甲基苄胺; N,3-二甲基苄胺

Database IDs

• CAS Number: 39180-84-2
• MDL Number: MFCD05865181
• PubChem SID: 162235960; 24882389
• PubChem CID: 13794465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1544017
• LogD (pH = 7.4): -0.23560706
• Log P: 2.045016
• Molar Refractivity: 44.3472 cm^3
• Polarizability: 17.361567 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92 °C/15 mmHg(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.900 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5190(lit.)
• Hydrophobicity(logP): 2.009

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-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%; 97%
• Empirical Formula (Hill Notation): C9H13N

DETAILS

Sigma Aldrich - 631132

Packaging
1, 5 g in glass bottle