1-tert-butyl-4-(chloromethyl)benzene

• ChemBase ID: 89457
• Molecular Formular: C11H15Cl
• Molecular Mass: 182.6898
• Monoisotopic Mass: 182.08622816
• SMILES: ClCc1ccc(cc1)C(C)(C)C
• Canonical SMILES: ClCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H15Cl/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
• InChIKey: WAXIFMGAKWIFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-(chloromethyl)benzene
• IUPAC Traditional name: 1-tert-butyl-4-(chloromethyl)benzene
• Synonyms: 1-(tert-Butyl)-4-(chloromethyl)benzene; 4-(tert-Butyl)benzyl chloride; 1-tert-butyl-4-(chloromethyl)benzene; 1-(tert-butyl)-4-(chloromethyl)benzene; 1-Chloromethyl-4-tert-butylbenzene; 4-(tert-Butyl)-α-chlorotoluene; 4-tert-Butylbenzyl chloride; 1-氯甲基-4-叔丁基苯; 4-叔丁基-α-氯甲苯; 4-叔丁基苄氯

Database IDs

• CAS Number: 19692-45-6
• EC Number: 243-228-8
• MDL Number: MFCD00000918
• Beilstein Number: 471673
• PubChem SID: 162076337; 24851492
• PubChem CID: 88198

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.105544
• LogD (pH = 7.4): 4.105544
• Log P: 4.105544
• Molar Refractivity: 54.5908 cm^3
• Polarizability: 21.278833 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Boiling Point: 101-104°C/7mm; 101-104°C/7mm; 101-105 °C/7 mmHg(lit.)
• Flash Point: 201.2 °F; 94 °C; 94°C (202°F)
• Density: 0.945; 0.945 g/mL at 25 °C(lit.)
• Refractive Index: 1.522; 1.5220; n20/D 1.521(lit.)
• Hydrophobicity(logP): 4.53

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-36/37
• Safety Statements: 20-26-36/37/39-45; 26-27-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-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 2

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: (CH3)3CC6H4CH2Cl

DETAILS

Sigma Aldrich - 191531

Packaging
5, 25 g in glass bottle