2-methylaniline

• ChemBase ID: 135981
• Molecular Formular: C7H9N
• Molecular Mass: 108.1464689
• Monoisotopic Mass: 108.07053419
• SMILES: Cc1ccccc1[15NH2]
• Canonical SMILES: Cc1ccccc1[15NH2]
• InChI: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3/i8+1
• InChIKey: RNVCVTLRINQCPJ-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylaniline
• IUPAC Traditional name: toluidine
• Synonyms: 2-Methylaniline-15N; o-Toludine-15N; o-Toluidine-15N; 2-甲苯胺-15N; 邻甲苯胺-15N; 邻-甲苯胺-15N

Database IDs

• EC Number: 202-429-0
• MDL Number: MFCD08702866
• PubChem SID: 162230252
• PubChem CID: 12206671

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.618431
• LogD (pH = 7.4): 1.6572233
• Log P: 1.6577413
• Molar Refractivity: 35.7996 cm^3
• Polarizability: 13.263299 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -28 °C(lit.)
• Boiling Point: 199-200 °C/11 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.004 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-23/25-36-50
• Safety Statements: 53-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H331-H319-H350-H400
• GHS Precautionary statements: P201-P261-P273-P301 + P310-P305 + P351 + P338-P311
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 108.14 by atom % calculation
• Linear Formula: CH3C6H415NH2

DETAILS

Sigma Aldrich - 608874

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.