1,3-bis(chloromethyl)benzene

• ChemBase ID: 134493
• Molecular Formular: C8H8Cl2
• Molecular Mass: 175.05512
• Monoisotopic Mass: 174.00030562
• SMILES: c1cc(cc(c1)CCl)CCl
• Canonical SMILES: ClCc1cccc(c1)CCl
• InChI: InChI=1S/C8H8Cl2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2
• InChIKey: GRJWOKACBGZOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(chloromethyl)benzene
• IUPAC Traditional name: 1,3-(bis-chloromethyl)benzene
• Synonyms: alpha,alpha'-Dichloro-m-xylene; m-Xylylene dichloride; 1,3-Bis(chloromethyl)benzene; α,α′-Dichloro-m-xylene; 1,3-Bis(chloromethyl)benzene; 间亚二甲苯二氯; 1,3-双(氯甲基)苯; 间二氯苄

Database IDs

• CAS Number: 626-16-4
• EC Number: 210-932-1
• MDL Number: MFCD00000912
• Beilstein Number: 2079898
• PubChem SID: 162228769; 24862579
• PubChem CID: 12275

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.14773
• LogD (pH = 7.4): 3.14773
• Log P: 3.14773
• Molar Refractivity: 45.7918 cm^3
• Polarizability: 17.645185 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35 °C(lit.); 33-37°C
• Boiling Point: 250-255 °C(lit.); 250-255°C
• Flash Point: 113 °C; 144°C(291°F); 235.4 °F
• Density: 1.202 g/mL at 25 °C(lit.); 1.302

Safety Information

• RTECS: ZE4070000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+); Harmful (Xn)
• UN Number: 2811; UN2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-26-34-50/53; 22-36/37/38
• Safety Statements: 26; 26-28-36/37/39-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H330-H335; H330-H302-H314-H318-H400-H410
• GHS Precautionary statements: P260-P284-P305 + P351 + P338-P310; P280-P305+P351+P338-P302+P352-P309-P310-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%
• Linear Formula: C6H4(CH2Cl)2

DETAILS

Sigma Aldrich - 36580

Packaging
25 g in glass bottle