4-bromo(2H4)benzonitrile

• ChemBase ID: 136163
• Molecular Formular: C7H4BrN
• Molecular Mass: 182.01736
• Monoisotopic Mass: 180.95271113
• SMILES: c1cc(ccc1C#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-bromo(^2H₄)benzonitrile
• IUPAC Traditional name: 4-bromo(^2H₄)benzonitrile
• Synonyms: 4-Bromobenzonitrile-d4; 4-溴苯腈-d4

Database IDs

• MDL Number: MFCD08704924
• PubChem SID: 162230434
• PubChem CID: 71309635

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: 14.976524 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
• Boiling Point: 235-237 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3439
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 185.96 by atom % calculation
• Empirical Formula (Hill Notation): C7D4BrN

DETAILS

Sigma Aldrich - 707554

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.