3-chloro-2-(chloromethyl)prop-1-ene

• ChemBase ID: 65913
• Molecular Formular: C4H6Cl2
• Molecular Mass: 124.99644
• Monoisotopic Mass: 123.98465555
• SMILES: ClCC(=C)CCl
• Canonical SMILES: ClCC(=C)CCl
• InChI: InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2
• InChIKey: XJFZOSUFGSANIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(chloromethyl)prop-1-ene
• IUPAC Traditional name: 3-chloro-2-(chloromethyl)prop-1-ene
• Synonyms: 3-Chloro-2-(chloromethyl)prop-1-ene; 1,1-Bis(chloromethyl)ethylene; Methallyl dichloride; 3-Chloro-2-chloromethyl-1-propene; 3-氯-2-(氯甲基)丙-1-烯; 3-氯-2-氯甲基-1-丙烯; 3-氯-2-氯甲基丙烯

Database IDs

• CAS Number: 1871-57-4
• EC Number: 217-489-3
• MDL Number: MFCD00000952
• Beilstein Number: 1560178
• PubChem SID: 24854451; 24892333; 24856756; 162031652
• PubChem CID: 15859

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8844466
• LogD (pH = 7.4): 1.8844466
• Log P: 1.8844466
• Molar Refractivity: 29.5827 cm^3
• Polarizability: 11.544156 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14 °C(lit.); -14°C
• Boiling Point: 138 °C(lit.); 138-140°C
• Flash Point: 36 °C; 36°C; 96.8 °F
• Auto Ignition Point: 896 °F
• Density: 1.08 g/mL at 25 °C(lit.); 1.080
• Refractive Index: n20/D 1.4753(lit.)
• Vapor Density: 3.12 (vs air)
• Transition Temperature: solidification point -13--11 °C

Safety Information

• Storage Warning: IRRITANT; Toxic/Flammable/Irritant/Lachrymatory/Air Sensitive/Store under Argon/Keep Cold
• RTECS: UC7400000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-25-36/37/38-50
• Safety Statements: 16-26-36-45-61
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Signal Word: Danger
• Explode Limits: 8.1 %
• GHS Hazard statements: H226-H301-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%; 99%
• Grade: purum; technical grade
• Linear Formula: CH2=C(CH2Cl)2

DETAILS

Sigma Aldrich - C31104

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 277347

Packaging
10 g in glass bottle

Sigma Aldrich - 24101

Other Notes
Preparation of reagents for Pd-cat. cyclopentannulations1,2,3