N-(2-chloro-6-methylphenyl)formamide

• ChemBase ID: 134607
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: Cc1cccc(c1NC=O)Cl
• Canonical SMILES: O=CNc1c(C)cccc1Cl
• InChI: InChI=1S/C8H8ClNO/c1-6-3-2-4-7(9)8(6)10-5-11/h2-5H,1H3,(H,10,11)
• InChIKey: LQFYPTOAUKUFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)formamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)formamide
• Synonyms: N-(2-Chloro-6-methylphenyl)formamide; N-(2-氯-6-甲基苯)甲酰胺

Database IDs

• CAS Number: 10113-37-8
• MDL Number: MFCD00088588
• PubChem SID: 24881332; 162228883
• PubChem CID: 244436

CALCULATED PROPERTIES

• Acid pKa: 13.553027
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2797236
• LogD (pH = 7.4): 2.2797232
• Log P: 2.2797236
• Molar Refractivity: 46.2765 cm^3
• Polarizability: 17.02304 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8ClNO