3-methylbut-2-enoyl chloride

• ChemBase ID: 86234
• Molecular Formular: C5H7ClO
• Molecular Mass: 118.56148
• Monoisotopic Mass: 118.01854252
• SMILES: O=C(C=C(C)C)Cl
• Canonical SMILES: CC(=CC(=O)Cl)C
• InChI: InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3
• InChIKey: BDUBTLFQHNYXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbut-2-enoyl chloride
• IUPAC Traditional name: 3-methyl-but-2-enoyl chloride
• Synonyms: 3,3-Dimethylacryloyl chloride; 3-Methylbut-2-enoyl chloride; 3-Methyl-2-butenoyl chloride; 3-Methylcrotonoyl chloride; Senecioyl chloride; 3,3-Dimethylacryloyl chloride; 3-甲基-2-丁烯酰氯; 3-甲基巴豆酰氯; 异戊烯酰氯; 3,3,-二甲基丙烯酰氯

Database IDs

• CAS Number: 3350-78-5
• EC Number: 222-109-4
• MDL Number: MFCD00000730
• Beilstein Number: 1560268
• PubChem SID: 24851067; 24864188; 162073350
• PubChem CID: 102394

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6962732
• LogD (pH = 7.4): 1.6962732
• Log P: 1.6962732
• Molar Refractivity: 31.1054 cm^3
• Polarizability: 11.649205 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-147 °C(lit.); 145-147°C
• Flash Point: 123.8 °F; 51 °C; 51°C
• Density: 1.065 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.476; n20/D 1.476(lit.)

Safety Information

• Storage Warning: Corrosive/Flammable/Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-36/37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H335
• GHS Precautionary statements: P261-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 2920 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (T); 97%
• Grade: purum
• Contains: 400 ppm phenothiazine as inhibitor
• Linear Formula: (CH3)2C=CHCOCl

DETAILS

Sigma Aldrich - 183660

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 38780

Caution
may discolor to a dark color on storage