N-(3-methylphenyl)formamide

• ChemBase ID: 109952
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: Cc1cc(NC=O)ccc1
• Canonical SMILES: O=CNc1cccc(c1)C
• InChI: InChI=1S/C8H9NO/c1-7-3-2-4-8(5-7)9-6-10/h2-6H,1H3,(H,9,10)
• InChIKey: JPXIYUADQNFRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)formamide
• IUPAC Traditional name: N-m-tolyl-formamide
• Synonyms: N-FORMYL-m-TOLUIDINE; 3-Methylformanilide; 3-甲基N-甲酰苯胺

Database IDs

• CAS Number: 3085-53-8
• EC Number: 221-398-4
• MDL Number: MFCD00014123
• PubChem SID: 162106351
• PubChem CID: 76518

CALCULATED PROPERTIES

• Acid pKa: 15.2611265
• 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: 15.128797 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165-167°C/10mm

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05213163

MP Biomedicals Rare Chemical collection