[(1E)-3-chloroprop-1-en-1-yl]benzene

• ChemBase ID: 89697
• Molecular Formular: C9H9Cl
• Molecular Mass: 152.62076
• Monoisotopic Mass: 152.03927797
• SMILES: ClC/C=C/c1ccccc1
• Canonical SMILES: ClC/C=C/c1ccccc1
• InChI: InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
• InChIKey: IWTYTFSSTWXZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-3-chloroprop-1-en-1-yl]benzene; (3-chloroprop-1-en-1-yl)benzene
• IUPAC Traditional name: [(1E)-3-chloroprop-1-en-1-yl]benzene; (3-chloroprop-1-en-1-yl)benzene
• Synonyms: (E)-(3-chloroprop-1-en-1-yl)benzene; (3-Chloropropenyl)benzene; Cinnamyl chloride; 3-Chloro-1-phenyl-1-propene; Cinnamyl chloride; 3-苯基丙烯基氯; 肉桂基氯

Database IDs

• CAS Number: 2687-12-9
• EC Number: 220-246-4
• MDL Number: MFCD00000986
• Beilstein Number: 741974
• PubChem SID: 24851258; 162076560
• PubChem CID: 639658

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1704035
• LogD (pH = 7.4): 3.1704035
• Log P: 3.1704035
• Molar Refractivity: 46.2435 cm^3
• Polarizability: 17.511305 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19 °C(lit.); 7°C; 7°C
• Boiling Point: 108 °C/12 mmHg(lit.); 86-87°C/2mm; 86-87°C/2mm
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1; 1.096; 1.096 g/mL at 25 °C(lit.)
• Refractive Index: 1.5845; n20/D 1.584(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• RTECS: CZ0919905
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1760; UN2927
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; II
• Risk Statements: 22-26-34-43; 26-34
• Safety Statements: 26-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H330-H334; H330-H314-H318-H227
• GHS Precautionary statements: P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A; P260-P280-P284-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 1760 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95%, stab. with sodium carbonate
• Linear Formula: C6H5CH=CHCH2Cl

DETAILS

Apollo Scientific Ltd - OR5291

Stored over sodium carbonate.

Sigma Aldrich - 187186

Packaging
5, 100 g in glass bottle