methyl 4-chloro-3-methoxybut-2-enoate

• ChemBase ID: 136831
• Molecular Formular: C6H9ClO3
• Molecular Mass: 164.58686
• Monoisotopic Mass: 164.02402183
• SMILES: CO/C(=C/C(=O)OC)/CCl
• Canonical SMILES: COC(=O)/C=C(/OC)\CCl
• InChI: InChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3
• InChIKey: JNYMRXDQVPIONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-methoxybut-2-enoate; methyl (2E)-4-chloro-3-methoxybut-2-enoate
• IUPAC Traditional name: methyl 4-chloro-3-methoxybut-2-enoate; methyl (2E)-4-chloro-3-methoxybut-2-enoate
• Synonyms: Methyl (E)-4-chloro-3-methoxy-2-butenoate; (E)-Methyl 4-chloro-3-methoxybut-2-enoate; (E)-4-氯-3-甲氧基-2-丁烯酸甲酯

Database IDs

• CAS Number: 110104-60-4
• MDL Number: MFCD00071562
• Beilstein Number: 5376618
• PubChem SID: 162231099
• PubChem CID: 6364655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81461084
• LogD (pH = 7.4): 0.81461084
• Log P: 0.81461084
• Molar Refractivity: 39.2032 cm^3
• Polarizability: 14.935672 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °C; 219.2 °F
• Density: 1.21 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: 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

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClCH2C(OCH3)=CHCO2CH3