1-chloro-3-methylbut-2-ene

• ChemBase ID: 79676
• Molecular Formular: C5H9Cl
• Molecular Mass: 104.57796
• Monoisotopic Mass: 104.03927797
• SMILES: ClCC=C(C)C
• Canonical SMILES: ClCC=C(C)C
• InChI: InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3
• InChIKey: JKXQKGNGJVZKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methylbut-2-ene
• IUPAC Traditional name: chloropren
• Synonyms: 3,3-Dimethylallyl chloride; Prenyl chloride; 3-Methylbut-2-en-1-yl chloride; 1-Chloro-3-methylbut-2-ene; 1-Chloro-3-methyl-2-butene; 1-氯-3-甲基-2-丁烯

Database IDs

• CAS Number: 503-60-6
• EC Number: 207-972-7
• MDL Number: MFCD00000982
• PubChem SID: 162044439; 24858112
• PubChem CID: 10429

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1972609
• LogD (pH = 7.4): 2.1972609
• Log P: 2.1972609
• Molar Refractivity: 30.4305 cm^3
• Polarizability: 11.512168 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Boiling Point: 107-109°C; 58-59 °C/120 mmHg(lit.); 58-59°C/120mm
• Flash Point: 13 °C; 13°C; 13°C(56°F); 55.4 °F
• Density: 0.928; 0.928 g/mL at 25 °C(lit.)
• Refractive Index: 1.4490; n20/D 1.4488(lit.)
• Hydrophobicity(logP): 2.438

Safety Information

• Storage Warning: Highly Flammable/Irritant/Lachrymatory/Keep Cold
• RTECS: EM4298500
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-27-36/37/39; 9-16-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-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), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95%, stab. with potassium carbonate
• Linear Formula: (CH3)2C=CHCH2Cl

DETAILS

Apollo Scientific Ltd - OR22167

Stabilised with potassium carbonate

Sigma Aldrich - 303259

Packaging
5, 25 g in glass bottle