1-(chloromethyl)-3-ethenylbenzene; 1-(chloromethyl)-4-ethenylbenzene

• ChemBase ID: 150506
• Molecular Formular: C18H18Cl2
• Molecular Mass: 305.24152
• Monoisotopic Mass: 304.07855594
• SMILES: C=Cc1ccc(cc1)CCl.C=Cc1cccc(c1)CCl
• Canonical SMILES: ClCc1cccc(c1)C=C.ClCc1ccc(cc1)C=C
• InChI: InChI=1S/2C9H9Cl/c1-2-8-3-5-9(7-10)6-4-8;1-2-8-4-3-5-9(6-8)7-10/h2*2-6H,1,7H2
• InChIKey: QSDACPJNNYTTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-ethenylbenzene; 1-(chloromethyl)-4-ethenylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-3-ethenylbenzene; 1-(chloromethyl)-4-ethenylbenzene
• Synonyms: (Chloromethyl)styrene; Vinylbenzyl chloride; 氯甲基苯乙烯; 乙烯基苄基氯

Database IDs

• CAS Number: 30030-25-2
• EC Number: 250-005-9
• MDL Number: MFCD21332905
• Beilstein Number: 2204384
• PubChem SID: 162244667; 24860566
• PubChem CID: 16211416

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.29719
• LogD (pH = 7.4): 3.29719
• Log P: 3.29719
• Molar Refractivity: 45.6112 cm^3
• Polarizability: 17.50684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229 °C(lit.)
• Auto Ignition Point: 1139 °F
• Density: 1.074 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.572(lit.)
• Vapor Pressure: 1 mmHg ( 56.1 °C)
• Vapor Density: 5.3 (vs air)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314-H317-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Contains: 50-100 ppm tert-butylcatechol as inhibitor; 700-1100 ppm nitromethane as inhibitor
• Linear Formula: H2C=CHC6H4CH2Cl

DETAILS

Sigma Aldrich - 338729

Packaging
25, 100 g in glass bottle