N-(2-chlorophenyl)formamide

• ChemBase ID: 139393
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1ccc(c(c1)NC=O)Cl
• Canonical SMILES: O=CNc1ccccc1Cl
• InChI: InChI=1S/C7H6ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-5H,(H,9,10)
• InChIKey: DGRDTMLQUWBPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)formamide
• IUPAC Traditional name: N-(2-chlorophenyl)formamide
• Synonyms: N-(2-Chlorophenyl)formamide; N-(2-氯苯基)甲酰胺

Database IDs

• CAS Number: 2596-93-2
• MDL Number: MFCD00033848
• PubChem SID: 24881419; 162233641
• PubChem CID: 137653

CALCULATED PROPERTIES

• Acid pKa: 13.4757185
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7663021
• LogD (pH = 7.4): 1.7663018
• Log P: 1.7663021
• Molar Refractivity: 41.2353 cm^3
• Polarizability: 15.264089 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-42/43
• Safety Statements: 22-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6ClNO

DETAILS

Sigma Aldrich - 592919

Packaging
1 g in glass bottle