1-bromo-4-chloro(2H4)benzene

• ChemBase ID: 135737
• Molecular Formular: C6H4BrCl
• Molecular Mass: 191.45296
• Monoisotopic Mass: 189.91848981
• SMILES: c1cc(ccc1Cl)Br
• Canonical SMILES: Clc1ccc(cc1)Br
• InChI: InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
• InChIKey: NHDODQWIKUYWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro(^2H₄)benzene
• IUPAC Traditional name: 1-bromo-4-chloro(^2H₄)benzene
• Synonyms: 4-Bromochlorobenzene-2,3,5,6-d4; 1-Bromo-4-chlorobenzene-2,3,5,6-d4; 4-溴氯苯-2,3,5,6-d4; 对溴氯苯-2,3,5,6-d4

Database IDs

• CAS Number: 134415-42-2
• MDL Number: MFCD01074000
• PubChem SID: 162230010
• PubChem CID: 71309398

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.346043
• LogD (pH = 7.4): 3.346043
• Log P: 3.346043
• Molar Refractivity: 38.4856 cm^3
• Polarizability: 15.066127 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 53-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 195.40 by atom % calculation
• Empirical Formula (Hill Notation): C6D4BrCl

DETAILS

Sigma Aldrich - 707856

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.