dichloro(2H4)benzene

• ChemBase ID: 149624
• Molecular Formular: C6H4Cl2
• Molecular Mass: 147.00196
• Monoisotopic Mass: 145.96900549
• SMILES: c1ccc(c(c1)Cl)Cl
• Canonical SMILES: Clc1ccccc1Cl
• InChI: InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
• InChIKey: RFFLAFLAYFXFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H₄)benzene
• IUPAC Traditional name: dichloro(^2H₄)benzene
• Synonyms: Tetradeutero-1,2-dichlorobenzene; 1,2-Dichlorobenzene-d4; 1,2-Dichlorobenzene-d; 1,2-二氯代苯(氘4); 氘代邻二氯苯

Database IDs

• CAS Number: 2199-69-1
• EC Number: 218-606-0
• MDL Number: MFCD00037106
• Beilstein Number: 1950096
• PubChem SID: 24867742; 162243787; 24859968
• PubChem CID: 519913

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1813352
• LogD (pH = 7.4): 3.1813352
• Log P: 3.1813352
• Molar Refractivity: 35.6676 cm^3
• Polarizability: 14.105713 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -17°C
• Boiling Point: 178-180 °C(lit.); 181°C
• Flash Point: 150.8 °F; 65°C(150°F); 66 °C
• Density: 1.34; 1.341 g/mL at 25 °C(lit.)
• Refractive Index: 1.5509; n20/D 1.5509(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1591; UN1591
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/37/38-50/53
• Safety Statements: 23-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H410; H400-H410-H302-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1591 6.1/PG 3

Product Information

• Grade: analytical standard
• Isotopic Purity: 98 atom % D
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C6D4Cl2

DETAILS

Sigma Aldrich - 331511

Packaging
1, 5, 10 g in ampule