1-chloro(2H5)benzene

• ChemBase ID: 106253
• Molecular Formular: C6H5Cl
• Molecular Mass: 112.5569
• Monoisotopic Mass: 112.00797784
• SMILES: Clc1ccccc1
• Canonical SMILES: Clc1ccccc1
• InChI: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: MVPPADPHJFYWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro(^2H₅)benzene
• IUPAC Traditional name: 1-chloro(^2H₅)benzene
• Synonyms: Pentadeuterochlorobenzene; Chlorobenzene-d5; Chlorobenzene-d; CHLOROBENZENE-D₅; 五氘代氯苯; 氯苯-d5

Database IDs

• CAS Number: 3114-55-4
• EC Number: 221-482-0
• MDL Number: MFCD00000531
• Beilstein Number: 1866335
• PubChem SID: 24850589; 162089016; 24867883
• PubChem CID: 575975

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5772905
• LogD (pH = 7.4): 2.5772905
• Log P: 2.5772905
• Molar Refractivity: 30.8628 cm^3
• Polarizability: 12.187332 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: 130°C; 130-130.5 °C(lit.)
• Flash Point: 24 °C; 24°C(75°F); 75.2 °F
• Density: 1.157; 1.157 g/mL at 25 °C(lit.)
• Refractive Index: 1.522; n20/D 1.522(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1134; UN1134
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-51/53
• Safety Statements: 24/25-61
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H226-H302-H318; H226-H332-H303-H401-H411; H226-H332-H411
• GHS Precautionary statements: P262-P273; P273; P280-P305 + P351 + P338
• RID/ADR: UN 1134 3/PG 3

Product Information

• Purity: 99%
• Grade: analytical standard
• Isotopic Purity: 99 atom % D
• Packaging: ampule of 500 mg
• Mol. Weight: mol wt 117.60
• Empirical Formula (Hill Notation): C6D5Cl

DETAILS

MP Biomedicals - 02521510

C₆D₅Cl
Purity: 99% D atom.
d= 1.11 gm/ml
Flammable liquid, UN 1134

Sigma Aldrich - 176605

Packaging
1, 5 g in ampule