N-(4-bromophenyl)formamide

• ChemBase ID: 139568
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1cc(ccc1NC=O)Br
• Canonical SMILES: O=CNc1ccc(cc1)Br
• InChI: InChI=1S/C7H6BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-5H,(H,9,10)
• InChIKey: PYHXNHQAVPSOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)formamide
• IUPAC Traditional name: N-(4-bromophenyl)formamide
• Synonyms: 4′-Bromoformanilide; N-(4-Bromophenyl)formamide; 4′-溴甲酰苯胺; N-4-(溴苯基)甲酰胺

Database IDs

• CAS Number: 2617-78-9
• MDL Number: MFCD00021017
• PubChem SID: 24882375; 162233816
• PubChem CID: 17474

CALCULATED PROPERTIES

• Acid pKa: 15.165733
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9310101
• LogD (pH = 7.4): 1.9310101
• Log P: 1.9310101
• Molar Refractivity: 44.0533 cm^3
• Polarizability: 16.230852 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121 °C(lit.)

Safety Information

• RTECS: LQ4663000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6BrNO

DETAILS

Sigma Aldrich - 631019

Packaging
5 g in glass bottle