1-(chloromethyl)-4-(propan-2-yl)benzene

• ChemBase ID: 9955
• Molecular Formular: C10H13Cl
• Molecular Mass: 168.66322
• Monoisotopic Mass: 168.0705781
• SMILES: c1c(ccc(c1)CCl)C(C)C
• Canonical SMILES: ClCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H13Cl/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
• InChIKey: CYAKWEQUWJAHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-isopropylbenzene
• Synonyms: 4-Isopropylbenzyl chloride; 1-(chloromethyl)-4-isopropylbenzene; 4-Isopropylbenzyl chloride; 4-异丙基氯苄

Database IDs

• CAS Number: 2051-18-5
• EC Number: 218-114-6
• MDL Number: MFCD00018885
• Beilstein Number: 907207
• PubChem SID: 24880089; 160973262
• PubChem CID: 74916

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8054972
• LogD (pH = 7.4): 3.8054972
• Log P: 3.8054972
• Molar Refractivity: 50.1157 cm^3
• Polarizability: 19.434477 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/35mm; 119-120°C/35mm
• Flash Point: 104°C(219°F)
• Density: 1.01; 1.020; 1.5230 g/mL at 25 °C(lit.)
• Refractive Index: 1.5230; n20/D 1.5230(lit.)

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 1760 8/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H4CH(CH3)2CH2Cl

DETAILS

Sigma Aldrich - 563277

Packaging
5 g in glass bottle