1-chloro-4-(prop-1-en-2-yl)benzene

• ChemBase ID: 147564
• Molecular Formular: C9H9Cl
• Molecular Mass: 152.62076
• Monoisotopic Mass: 152.03927797
• SMILES: CC(=C)c1ccc(cc1)Cl
• Canonical SMILES: CC(=C)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H9Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3
• InChIKey: WQDGTJOEMPEHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(prop-1-en-2-yl)benzene
• IUPAC Traditional name: 1-chloro-4-(prop-1-en-2-yl)benzene
• Synonyms: 4-Chloro-α-methylstyrene; 4-Chloro-alpha-methylstyrene; 4-氯-α-甲基苯乙烯

Database IDs

• CAS Number: 1712-70-5
• EC Number: 216-984-1
• MDL Number: MFCD00000630
• Beilstein Number: 1855073
• PubChem SID: 162241752; 24892579
• PubChem CID: 74381

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.613387
• LogD (pH = 7.4): 3.613387
• Log P: 3.613387
• Molar Refractivity: 44.8311 cm^3
• Polarizability: 17.555496 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Boiling Point: 205-207 °C; 205-207°C
• Flash Point: 163.4 °F; 73 °C; 73°C(163°F)
• Density: 1.065 g/mL at 25 °C(lit.); 1.075
• Refractive Index: 1.5550; n20/D 1.555(lit.); n20/D 1.556

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (AT); 90+%, stab. with ca 100ppm 4-tert-butylcatechol; 98%
• Grade: technical
• Contains: 100 ppm tert-butylcatechol as stabilizer
• Linear Formula: H2C=C(CH3)C6H4Cl

DETAILS

Sigma Aldrich - C57200

Packaging
25 g in glass bottle