(1-chloro-2-methylpropan-2-yl)benzene

• ChemBase ID: 107290
• Molecular Formular: C10H13Cl
• Molecular Mass: 168.66322
• Monoisotopic Mass: 168.0705781
• SMILES: CC(C)(CCl)c1ccccc1
• Canonical SMILES: ClCC(c1ccccc1)(C)C
• InChI: InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: DNXXUUPUQXSUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-chloro-2-methylpropan-2-yl)benzene
• IUPAC Traditional name: neophyl chloride
• Synonyms: β-CHLORO-tert-BUTYLBENZENE; 1-Chloro-2-methyl-2-phenylpropane; β-Chloro-tert-butylbenzene; Neophyl chloride; 2-Chloromethyl-2-phenylpropane; (Chloro-tert-butyl)benzene; Neophyl chloride; 氯代叔丁基苯; 氯化新戊烷; 1-氯-2-甲基-2-苯基丙烷

Database IDs

• CAS Number: 515-40-2
• EC Number: 208-197-7
• MDL Number: MFCD00000940
• Beilstein Number: 2042085
• PubChem SID: 24854809; 162093482
• PubChem CID: 68191
• Chemspider ID: 61498
• Wikipedia Title: Neophyl_chloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5921228
• LogD (pH = 7.4): 3.5921228
• Log P: 3.5921228
• Molar Refractivity: 49.5496 cm^3
• Polarizability: 19.436434 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: organic solvents
• Apperance: colorless liquid
• Boiling Point: 223 °C; 95-96 °C/10 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.047 g/cm^3; 1.047 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.524(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C6H5C(CH3)2CH2Cl

DETAILS

MP Biomedicals - 05203241

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 246506

Packaging
250 g in glass bottle