2-chloro-6-methylbenzamide

• ChemBase ID: 21417
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: c1(C(=O)N)c(Cl)cccc1C
• Canonical SMILES: NC(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C8H8ClNO/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: ODGRDDQOHGVCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylbenzamide
• IUPAC Traditional name: 2-chloro-6-methylbenzamide
• Synonyms: 6-Chloro-o-toluamide; 2-Chloro-6-methylbenzamide; 2-Chloro-6-methylbenzamide; 2-氯-6-甲基苯甲酰胺

Database IDs

• CAS Number: 101080-58-4
• EC Number: 000-000-0
• MDL Number: MFCD00052820
• Beilstein Number: 2575171
• PubChem SID: 160984724
• PubChem CID: 113589

CALCULATED PROPERTIES

• Acid pKa: 13.500187
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.941352
• LogD (pH = 7.4): 1.9413525
• Log P: 1.9413521
• Molar Refractivity: 44.9824 cm^3
• Polarizability: 16.828548 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 96%; 98%