N-(4-chlorophenyl)formamide

• ChemBase ID: 80722
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: Clc1ccc(cc1)NC=O
• Canonical SMILES: O=CNc1ccc(cc1)Cl
• InChI: InChI=1S/C7H6ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-5H,(H,9,10)
• InChIKey: LMLFHXMNNHGRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)formamide
• IUPAC Traditional name: P-chloroformanilide
• Synonyms: N-(4-Chlorophenyl)formamide; N-(4-Chlorophenyl)formamide; N-(4-氯苯基)甲酰胺

Database IDs

• CAS Number: 2617-79-0
• MDL Number: MFCD00021020
• PubChem SID: 162067842
• PubChem CID: 17475

CALCULATED PROPERTIES

• Acid pKa: 15.174983
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7663021
• LogD (pH = 7.4): 1.7663021
• Log P: 1.7663021
• Molar Refractivity: 41.2353 cm^3
• Polarizability: 15.248224 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105 °C(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: LQ4666000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4NHCHO

DETAILS

Sigma Aldrich - 593036

Packaging
1 g in glass bottle