3-chloro-2-methylprop-1-ene

• ChemBase ID: 77895
• Molecular Formular: C4H7Cl
• Molecular Mass: 90.55138
• Monoisotopic Mass: 90.0236279
• SMILES: ClCC(=C)C
• Canonical SMILES: CC(=C)CCl
• InChI: InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3
• InChIKey: OHXAOPZTJOUYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methylprop-1-ene
• IUPAC Traditional name: 3-chloro-2-methylpropene
• Synonyms: β-Methallyl chloride; 3-Chloro-2-methyl-1-propene; 3-Chloro-2-methylprop-1-ene; Methallyl chloride; 2-Methylallyl chloride; 3-Chloro-2-methylpropene; 2-甲基烯丙基氯; 3-氯-2-甲基丙烯; 甲基烯丙基氯/3-氯-2-甲基丙烯

Database IDs

• CAS Number: 563-47-3
• EC Number: 209-251-2
• MDL Number: MFCD00000953
• Beilstein Number: 878160
• Merck Index: 142148
• PubChem SID: 162042738; 24846795; 24857007; 24883184
• PubChem CID: 11241

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8106259
• LogD (pH = 7.4): 1.8106259
• Log P: 1.8106259
• Molar Refractivity: 24.757 cm^3
• Polarizability: 9.672052 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -80 °C(lit.); -80°C; -80°C
• Boiling Point: 71-72 °C(lit.); 71-72°C; 71-72°C
• Flash Point: -10 °C; -10°C; -12°C(9°F); 14 °F
• Auto Ignition Point: 899 °F
• Density: 0.917; 0.925 g/mL at 20 °C(lit.)
• Refractive Index: 1.4275; n20/D 1.427; n20/D 1.427(lit.)
• Vapor Pressure: 102 mmHg ( 20 °C)
• Vapor Density: 3.12 (vs air)

Safety Information

• Storage Warning: Highly Flammable/Corrosive/Lachrymatory/Keep Cold
• RTECS: UC8050000
• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N); X
• UN Number: 2554; UN2554
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/22-34-43-51/53
• Safety Statements: 9-16-26-29-36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• Explode Limits: 9.3 %
• GHS Hazard statements: H225-H302-H314-H317-H332-H411; H225-H314-H302-H332-H317-H411
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P273-P280-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 2554 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 90%; 98%
• Grade: purum; technical grade
• Contains: ~250 ppm Pentaerythritol tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) as stabilizer; ~600 ppm BHT as stabilizer
• Linear Formula: CH2=C(CH3)CH2Cl

DETAILS

Sigma Aldrich - 281972

Packaging
1 L in glass bottle
100 mL in glass bottle

Sigma Aldrich - 108030

Packaging
1 L in glass bottle
100 mL in glass bottle