1-bromo(2H5)benzene

• ChemBase ID: 106239
• Molecular Formular: C6H5Br
• Molecular Mass: 157.0079
• Monoisotopic Mass: 155.95746216
• SMILES: Brc1ccccc1
• Canonical SMILES: Brc1ccccc1
• InChI: InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: QARVLSVVCXYDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(^2H₅)benzene
• IUPAC Traditional name: 1-bromo(^2H₅)benzene
• Synonyms: Pentadeuterobromobenzene; Bromobenzene-d5; BROMOBENZENE-D₅; Bromobenzene-d; 氘代溴苯; 溴苯d5

Database IDs

• CAS Number: 4165-57-5
• EC Number: 224-013-8
• MDL Number: MFCD00000056
• Beilstein Number: 1866602
• PubChem SID: 162093139; 24850526
• PubChem CID: 2723968

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7419984
• LogD (pH = 7.4): 2.7419984
• Log P: 2.7419984
• Molar Refractivity: 33.6808 cm^3
• Polarizability: 13.090294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 156 °C; 53 °C/23 mmHg(lit.); 53°C/23mm
• Flash Point: 123.8 °F; 51 °C; 51°C(124°F)
• Density: 1.538 g/mL at 25 °C; 1.539 g/mL at 25 °C(lit.); 1.55
• Refractive Index: 1.557; n20/D 1.5585(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2514; UN2514
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-38-51/53
• Safety Statements: 61
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H411; H226-H315-H411-H401
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2514 3/PG 3

Product Information

• Purity: 99%
• Isotopic Purity: 99 atom % D; 99.5 atom % D
• Mol. Weight: mol wt 161.99 by atom % calculation; mol wt 162.06
• Linear Formula: C6D5Br

DETAILS

MP Biomedicals - 02510749

C₆D₅Br
Purity: 99% D atom.
d= 1.50 gm/ml
Flammable liquid, UN 2514

Sigma Aldrich - 175730

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 701734

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.