3-chlorobenzohydrazide

• ChemBase ID: 52066
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(c1cccc(c1)Cl)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
• InChIKey: PHRDZSRVSVNQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, M-chloro
• Synonyms: 3-Chlorobenzhydrazide; 3-Chlorobenzoic acid hydrazide; 3-Chlorobenzhydrazide; 3-Chlorobenzenecarbohydrazide; 3-氯苯酰肼

Database IDs

• CAS Number: 1673-47-8
• EC Number: 216-812-5
• MDL Number: MFCD00014757
• Beilstein Number: 973243
• PubChem SID: 162056829
• PubChem CID: 74289

CALCULATED PROPERTIES

• Acid pKa: 14.008914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1306086
• LogD (pH = 7.4): 1.1314443
• Log P: 1.1314551
• Molar Refractivity: 44.4253 cm^3
• Polarizability: 16.487799 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-156°C; 156-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%