2-chloroprop-1-ene

• ChemBase ID: 78458
• Molecular Formular: C3H5Cl
• Molecular Mass: 76.5248
• Monoisotopic Mass: 76.00797784
• SMILES: ClC(=C)C
• Canonical SMILES: CC(=C)Cl
• InChI: InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3
• InChIKey: PNLQPWWBHXMFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroprop-1-ene
• IUPAC Traditional name: 2-chloropropene
• Synonyms: 2-Chloro-1-propene; 2-Chloropropene; Isopropenyl chloride; 2-Chloroprop-1-ene 99%; 2-氯-1-丙烯; 异丙烯基氯; 2-氯丙烯

Database IDs

• CAS Number: 557-98-2
• EC Number: 209-187-5
• MDL Number: MFCD00000859
• Beilstein Number: 1361376
• PubChem SID: 162043225; 24855378
• PubChem CID: 11203

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4963459
• LogD (pH = 7.4): 1.4963459
• Log P: 1.4963459
• Molar Refractivity: 20.5965 cm^3
• Polarizability: 7.8417854 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -138°C; -138.6 °C(lit.); -138°C
• Boiling Point: 22.5-22.8 °C(lit.); 22-23°C; 22-23°C
• Flash Point: -20 °C; -34°C; -34°C(-29°F); -4 °F
• Density: 0.899; 0.899 g/mL at 25 °C(lit.)
• Refractive Index: 1.3939; n20/D 1.395(lit.)

Safety Information

• Storage Warning: Extremely Flammable/Irritant/Keep Cold
• RTECS: UC7200000
• European Hazard Symbols: Highly flammable (F+); Irritant (Xi)
• UN Number: 2456; UN2456
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1; I
• Risk Statements: 12-36/37
• Safety Statements: 16-26-36; 3-9-16-26-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2456 3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3CCl=CH2

DETAILS

Sigma Aldrich - 254355

Packaging
5 g in ampule