N-[(2-chlorophenyl)methylidene]hydroxylamine

• ChemBase ID: 75221
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: Clc1ccccc1/C=N/O
• Canonical SMILES: O/N=C/c1ccccc1Cl
• InChI: InChI=1S/C7H6ClNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H
• InChIKey: FZIVKDWRLLMSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2-chlorophenyl)methylidene]hydroxylamine
• Synonyms: 2-Chlorobenzaldehyde oxime; 2-Chlorobenzaldehyde oxime; 邻氯苯甲醛肟

Database IDs

• CAS Number: 3717-28-0
• EC Number: 223-065-9
• MDL Number: MFCD00016406
• PubChem SID: 162040139; 24877946
• PubChem CID: 6861540

CALCULATED PROPERTIES

• Acid pKa: 7.754461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2968342
• LogD (pH = 7.4): 2.1410775
• Log P: 2.2992725
• Molar Refractivity: 41.2685 cm^3
• Polarizability: 15.463862 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76 °C(lit.)

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: 98%
• Linear Formula: ClC6H4CH=NOH

DETAILS

Sigma Aldrich - 533238

Packaging
10 g in glass bottle