4-(2-bromoacetyl)benzonitrile

• ChemBase ID: 86523
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: N#Cc1ccc(cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
• InChIKey: LJANCPRIUMHGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoacetyl)benzonitrile
• IUPAC Traditional name: 4-(2-bromoacetyl)benzonitrile
• Synonyms: 2-Bromo-4′-cyanoacetophenone; 2-Bromo-4'-cyanoacetophenone; 4-Cyanophenacyl bromide; 4-(Bromoacetyl)benzonitrile; 4-(bromoacetyl)benzonitrile; 4-(Bromoacetyl)benzonitrile; 4-Cyanophenacyl bromide 97%; 2-Bromo-4'-cyano acetophenone; 2-溴-4′-氰基苯乙酮; 4-溴乙酰基苯腈

Database IDs

• CAS Number: 20099-89-2
• MDL Number: MFCD00052931
• Beilstein Number: 2087648
• PubChem SID: 162073639; 24878394
• PubChem CID: 98654

CALCULATED PROPERTIES

• Acid pKa: 15.353402
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1098287
• LogD (pH = 7.4): 2.1098285
• Log P: 2.1098287
• Molar Refractivity: 49.9191 cm^3
• Polarizability: 18.641916 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-96°C; 91-96°C; 92-96 °C(lit.); 95 - 97°C
• Hydrophobicity(logP): 1.443

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory/Light Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2928; UN2923
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H314-H318; H302-H312-H314-H332
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2928 6.1/PG 2

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: BrCH2COC6H4CN

DETAILS

Sigma Aldrich - 539392

Packaging
5, 25 g in glass bottle