N-(3-chloro-2-methylphenyl)acetamide

• ChemBase ID: 91426
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: Clc1cccc(c1C)NC(=O)C
• Canonical SMILES: Cc1c(NC(=O)C)cccc1Cl
• InChI: InChI=1S/C9H10ClNO/c1-6-8(10)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: NALGTKRTIJHBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-2-methylphenyl)acetamide
• IUPAC Traditional name: 3-chloro-2-methylacetanilide
• Synonyms: 3-Chloro-2-methyl-N-acetylaniline; 3′-Chloro-o-acetotoluidide; 3′-Chloro-2′-methylacetanilide; 3'-Chloro-2'-methylacetanilide; 3′-氯邻甲基乙酰苯胺; 3′-氯-2′-甲基乙酰苯胺; 3-氯-2-甲基乙酰苯胺

Database IDs

• CAS Number: 7463-35-6
• EC Number: 231-254-2
• MDL Number: MFCD00018264
• PubChem SID: 162078125; 24870022
• PubChem CID: 81969

CALCULATED PROPERTIES

• Acid pKa: 14.211304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3284223
• LogD (pH = 7.4): 2.328422
• Log P: 2.3284223
• Molar Refractivity: 50.767 cm^3
• Polarizability: 18.845167 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C; 156-159 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CONHC6H3(CH3)Cl