4-bromobenzonitrile

• ChemBase ID: 8807
• Molecular Formular: C7H4BrN
• Molecular Mass: 182.01736
• Monoisotopic Mass: 180.95271113
• SMILES: c1c(ccc(c1)C#N)Br
• Canonical SMILES: N#Cc1ccc(cc1)Br
• InChI: InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
• InChIKey: HQSCPPCMBMFJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzonitrile
• IUPAC Traditional name: 4-bromobenzonitrile
• Synonyms: 4-Bromobenzonitrile; 4-Bromobenzonitrile 99+%; P-BROMOBENZONITRILE; 4-Cyanobromobenzene; 4-Bromobenzonitrile; 4-溴苯甲腈; 4-溴苄腈

Database IDs

• CAS Number: 623-00-7
• EC Number: 210-764-9
• MDL Number: MFCD00001811
• Beilstein Number: 2041518
• PubChem SID: 24891868; 24850036; 160972114
• PubChem CID: 12162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5980947
• LogD (pH = 7.4): 2.5980947
• Log P: 2.5980947
• Molar Refractivity: 39.4024 cm^3
• Polarizability: 14.958254 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-115 °C; 110-115 °C(lit.); 111-113°C; 111-114°C; 112 - 114°C; 112-114°C
• Boiling Point: 235-237 °C(lit.); 235-237°C; 235-237°C
• Flash Point: 130°C(266°F)
• Density: 1.562
• Hydrophobicity(logP): 2.438

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Irritant
• RTECS: D12460000; DI2460000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3439; UN3439
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38-52/53; 22
• Safety Statements: 26-36/37-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H331-H312-H315-H319-H335-H402-H412
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: BrC6H4CN

DETAILS

MP Biomedicals - 05212323

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B58407

Packaging
10, 50 g in glass bottle