3-(4-bromophenyl)-3-oxopropanenitrile

• ChemBase ID: 41533
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1cc(ccc1Br)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
• InChIKey: HSNWUXWZCSDJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-bromophenyl)-3-oxopropanenitrile
• Synonyms: 3-(4-Bromophenyl)-3-oxopropanenitrile; 3-(4-Bromophenyl)-3-oxopropanenitrile; 4-Bromobenzoylacetonitrile; 4-Bromo-β-oxo-benzenepropanenitrile; p-Bromobenzoylacetonitrile; (4-Bromobenzoyl)acetonitrile; 3-(4-溴苯基)-3-氧代丙腈; 4-溴-β-氧代-苯丙腈; 对溴苯甲酰乙腈; (4-溴苯甲酰)乙腈

Database IDs

• CAS Number: 4592-94-3
• MDL Number: MFCD00996063
• PubChem SID: 162046296
• PubChem CID: 770312

CALCULATED PROPERTIES

• Acid pKa: 8.712443
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2495573
• LogD (pH = 7.4): 2.229191
• Log P: 2.2498233
• Molar Refractivity: 49.407 cm^3
• Polarizability: 18.59569 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C; 161 - 163 °C; 161-163°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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: > 95%; >95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6BrNO

DETAILS

Sigma Aldrich - 676330

Packaging
5 g in glass bottle