2-methylidenebutanoyl chloride

• ChemBase ID: 153044
• Molecular Formular: C5H7ClO
• Molecular Mass: 118.56148
• Monoisotopic Mass: 118.01854252
• SMILES: CCC(=C)C(=O)Cl
• Canonical SMILES: CCC(=C)C(=O)Cl
• InChI: InChI=1S/C5H7ClO/c1-3-4(2)5(6)7/h2-3H2,1H3
• InChIKey: IIYDTSAAECYHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidenebutanoyl chloride
• IUPAC Traditional name: 2-methylidenebutanoyl chloride
• Synonyms: 2-Ethylacryloyl chloride; 2-乙基丙烯酰氯

Database IDs

• CAS Number: 4390-96-9
• MDL Number: MFCD04974096
• PubChem SID: 162247184; 24881061
• PubChem CID: 4227818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9063962
• LogD (pH = 7.4): 1.9063962
• Log P: 1.9063962
• Molar Refractivity: 30.108 cm^3
• Polarizability: 11.649512 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-126 °C(lit.)
• Flash Point: 17 °C; 62.6 °F
• Density: 1.116 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-23-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H331
• GHS Precautionary statements: P210-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 2924 3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: -20°C

Product Information

• Purity: 90%
• Contains: 150 ppm BHT as inhibitor
• Linear Formula: C2H5C(=CH2)COCl

DETAILS

Sigma Aldrich - 589144

Packaging
250 mg in glass bottle