4-(2-chloroacetamido)benzoic acid

• ChemBase ID: 146478
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c1cc(ccc1C(=O)O)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8ClNO3/c10-5-8(12)11-7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
• InChIKey: FNXAWVZXABMYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)benzoic acid
• IUPAC Traditional name: 4-(2-chloroacetamido)benzoic acid
• Synonyms: 4-(2-Chloroacetamido)benzoic acid; 4-(2-chloroacetamido)benzoic acid; 4-(2-氯酰氨)苯甲酸

Database IDs

• CAS Number: 4596-39-8
• MDL Number: MFCD00239393
• PubChem SID: 24867617; 162240674
• PubChem CID: 225446

CALCULATED PROPERTIES

• Acid pKa: 4.1581316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.047495823
• LogD (pH = 7.4): -1.6556199
• Log P: 1.405883
• Molar Refractivity: 52.9304 cm^3
• Polarizability: 19.47123 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C; 264 °C (dec.)(lit.)
• Hydrophobicity(logP): 1.811

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%; 97%
• Linear Formula: ClCH2CONHC6H4CO2H

DETAILS

Sigma Aldrich - 440663

Packaging
5, 25 g in glass bottle