N-(2-methylphenyl)formamide

• ChemBase ID: 139531
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: Cc1ccccc1NC=O
• Canonical SMILES: O=CNc1ccccc1C
• InChI: InChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h2-6H,1H3,(H,9,10)
• InChIKey: ZXTLGJAARBNQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)formamide
• IUPAC Traditional name: formamide, N-(2-methylphenyl)-
• Synonyms: N-(2-Tolyl)formamide; 2-Methylformanilide; N-甲酰基邻甲苯胺; 2-甲基-N-甲酰苯胺

Database IDs

• CAS Number: 94-69-9
• EC Number: 202-355-9
• MDL Number: MFCD00014122
• Beilstein Number: 2205748
• PubChem SID: 162233779; 24881406
• PubChem CID: 7202

CALCULATED PROPERTIES

• Acid pKa: 15.446083
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6756788
• LogD (pH = 7.4): 1.6756788
• Log P: 1.6756788
• Molar Refractivity: 41.4717 cm^3
• Polarizability: 15.129335 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 58-62 °C(lit.)
• Boiling Point: 287-289°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22-36-42/43
• Safety Statements: 22-26-36/37-45; 22-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H332; H302-H319-H334
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A; P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: HCONHC6H4CH3

DETAILS

Sigma Aldrich - 592692

Packaging
1 g in glass bottle