(dichloromethyl)benzene

• ChemBase ID: 126067
• Molecular Formular: C7H6Cl2
• Molecular Mass: 161.02854
• Monoisotopic Mass: 159.98465555
• SMILES: ClC(Cl)c1ccccc1
• Canonical SMILES: ClC(c1ccccc1)Cl
• InChI: InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: CAHQGWAXKLQREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dichloromethyl)benzene
• IUPAC Systematic name: (Dichloromethyl)benzene
• IUPAC Traditional name: benzal chloride
• Synonyms: (Dichloromethyl)benzene; Benzal chloride; α,α-Dichlorotoluene; Benzylidene dichloride; alpha,alpha-Dichlorotoluene; Benzal chloride; benzyl dichloride; benzylidene chloride; α,α-Dichlorobenzenea; Benzal chloride; (二氯甲基)苯; 亚苄基二氯; α,α-二氯甲苯; 苯亚甲基氯化物

Database IDs

• CAS Number: 98-87-3
• EC Number: 249-854-8; 202-709-2
• MDL Number: MFCD00000829
• Beilstein Number: 1099407
• Merck Index: 141057
• PubChem SID: 24855098; 24861143; 162220408
• PubChem CID: 7411
• Chemspider ID: 13882337
• KEGG ID: C19165
• MeSH Name: Benzylidene Compounds
• Unique Ingredient Identifier: 222447TR16
• Wikipedia Title: Benzal_chloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2291882
• LogD (pH = 7.4): 3.2291882
• Log P: 3.2291882
• Molar Refractivity: 40.979 cm^3
• Polarizability: 15.82463 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.25 g/L at 39 ?°C in water
• Apperance: Colorless liquid
• Melting Point: -16°C; -17 to -15 °C; -17--15 °C(lit.)
• Boiling Point: 205 °C (82 °C @10 mm Hg); 207°C; 82 °C/10 mmHg(lit.)
• Flash Point: 199.4 °F; 92°C(197°F); 93 °C
• Density: 1.254; 1.254 g/cm^3, liquid; 1.254 g/mL at 25 °C(lit.)
• Refractive Index: 1.5505; n20/D 1.550(lit.)
• Vapor Pressure: 0.3 mmHg ( 20 °C); 0.6 kPa (45 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: CZ5075000
• European Hazard Symbols: Toxic (T)
• UN Number: 1886; UN1886
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-23-37/38-40-41
• Safety Statements: 36/37-38-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H331-H335-H351; H330-H302-H315-H335-H318-H351-H227
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P311; P285-P280H-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1886 6.1/PG 2

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: C6H5CHCl2

DETAILS

Sigma Aldrich - 251046

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 31059

General description
EG Label
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH