1-chloro-2-methylprop-1-ene

• ChemBase ID: 77896
• Molecular Formular: C4H7Cl
• Molecular Mass: 90.55138
• Monoisotopic Mass: 90.0236279
• SMILES: ClC=C(C)C
• Canonical SMILES: ClC=C(C)C
• InChI: InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3
• InChIKey: KWISWUFGPUHDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methylprop-1-ene
• IUPAC Traditional name: 1-chloro-2-methylpropene
• Synonyms: Isocrotyl chloride; 1-Chloro-2-methylpropene; α-CHLOROISOBUTYLENE; 1-CHLORO-2-METHYL-1-PROPENE; 1-Chloro-2-methylprop-1-ene; 异丁烯氯; 1-氯-2-甲基-1-丙烯; 氯代异丁烯

Database IDs

• CAS Number: 513-37-1
• EC Number: 208-158-4
• MDL Number: MFCD00000924
• Beilstein Number: 1733843
• PubChem SID: 162042739; 24847560
• PubChem CID: 10555

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0540028
• LogD (pH = 7.4): 2.0540028
• Log P: 2.0540028
• Molar Refractivity: 24.7329 cm^3
• Polarizability: 9.678728 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-69°C; 68 °C(lit.)
• Flash Point: -1 °C; -1°C; 30.2 °F
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)

Safety Information

• Storage Warning: Highly Flammable/Toxic/Keep Cold
• RTECS: UC8045000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 45-11-23/24/25-36/37/38
• Safety Statements: 53-16-27-36/37/39-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H311-H315-H319-H330-H335-H350
• GHS Precautionary statements: P201-P210-P260-P280-P284-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

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C=CHCl

DETAILS

MP Biomedicals - 05203225

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 123358

Packaging
25 g in glass bottle