(2E)-2-methylbut-2-enoyl chloride

• ChemBase ID: 141620
• Molecular Formular: C5H7ClO
• Molecular Mass: 118.56148
• Monoisotopic Mass: 118.01854252
• SMILES: C/C=C(\C)/C(=O)Cl
• Canonical SMILES: C/C(=C\C)/C(=O)Cl
• InChI: InChI=1S/C5H7ClO/c1-3-4(2)5(6)7/h3H,1-2H3/b4-3+
• InChIKey: TUNLYEHIVPWOHK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-methylbut-2-enoyl chloride
• IUPAC Traditional name: (2E)-2-methylbut-2-enoyl chloride
• Synonyms: (E)-2,3-Dimethylacryloyl chloride; (E)-2-Methylcrotonoyl chloride; 3-cis-Methyl-methacryloyl chloride; Tigloyl chloride; trans-2-Methyl-2-butenoyl chloride; (E)-2,3-二甲基丙烯酰氯; (E)-2-甲基-2-丁烯酰氯; (E)-2-甲基巴豆酰氯; 3-顺式-甲基-甲基丙烯酰氯; 反式-2-甲基-2-丁烯酰氯

Database IDs

• CAS Number: 35660-94-7
• EC Number: 252-659-0
• MDL Number: MFCD00800725
• PubChem SID: 162235854
• PubChem CID: 5325503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8484625
• LogD (pH = 7.4): 1.8484625
• Log P: 1.8484625
• Molar Refractivity: 31.1805 cm^3
• Polarizability: 11.649526 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 22 °C; 71.6 °F
• Refractive Index: n20/D 1.471

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-23/24/25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H314-H331
• GHS Precautionary statements: P210-P261-P280-P301 + P310-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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C5H7ClO

DETAILS

Sigma Aldrich - 688606

Packaging
1, 5 g in glass bottle