2-chlorobenzohydrazide

• ChemBase ID: 52314
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(c1c(cccc1)Cl)NN
• Canonical SMILES: NNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C7H7ClN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)
• InChIKey: KPPNLSKVTKSSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, O-chloro
• Synonyms: 2-Chlorobenzoic acid hydrazide; 2-Chlorobenzhydrazide; 2-Chlorobenzhydrazide; 2-chlorobenzene-1-carbohydrazide; 2-Chlorobenzoic hydrazide; 2-氯苯甲酰肼

Database IDs

• CAS Number: 5814-05-1
• EC Number: 227-380-2
• MDL Number: MFCD00007597
• Beilstein Number: 972229
• PubChem SID: 162057077; 24855447
• PubChem CID: 79883

CALCULATED PROPERTIES

• Acid pKa: 13.040589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1306947
• LogD (pH = 7.4): 1.1314446
• Log P: 1.1314551
• Molar Refractivity: 44.4253 cm^3
• Polarizability: 16.503942 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C; 116-120°C; 118-120 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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: 98%; 98+%
• Linear Formula: ClC6H4CONHNH2

DETAILS

MP Biomedicals - 05209825

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 259993

Packaging
25 g in glass bottle