3-amino-4-chlorobenzamide

• ChemBase ID: 123788
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)
• InChIKey: QHMDKGRWJVOUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chlorobenzamide
• IUPAC Traditional name: 3-amino-4-chlorobenzamide
• Synonyms: 3-amino-4-chlorobenzamide; 3-Amino-4-chlorobenzamide; 3-氨基-4-氯苯甲酰胺

Database IDs

• CAS Number: 19694-10-1; 19694-86-1
• EC Number: 243-231-4
• MDL Number: MFCD00035785
• PubChem SID: 24879024; 162218141
• PubChem CID: 88200

CALCULATED PROPERTIES

• Acid pKa: 14.442059
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59893453
• LogD (pH = 7.4): 0.599004
• Log P: 0.5990048
• Molar Refractivity: 44.6416 cm^3
• Polarizability: 16.223255 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 164-166°C; 167-171 °C(lit.)
• Hydrophobicity(logP): 0.609

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Linear Formula: NH2C6H3(Cl)C(O)NH2

DETAILS

Sigma Aldrich - 548243

Packaging
25 g in glass bottle