3-chloro-2-hydroxypropyl 2-methylprop-2-enoate

• ChemBase ID: 122925
• Molecular Formular: C7H11ClO3
• Molecular Mass: 178.61344
• Monoisotopic Mass: 178.03967189
• SMILES: C(=O)(C(=C)C)OCC(O)CCl
• Canonical SMILES: CC(=C)C(=O)OCC(CCl)O
• InChI: InChI=1S/C7H11ClO3/c1-5(2)7(10)11-4-6(9)3-8/h6,9H,1,3-4H2,2H3
• InChIKey: DDKMFQGAZVMXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxypropyl 2-methylprop-2-enoate
• IUPAC Traditional name: 3-chloro-2-hydroxypropyl 2-methylprop-2-enoate
• Synonyms: 3-Chloro-2-hydroxypropyl methacrylate; 3-chloro-2-hydroxypropyl methacrylate; 3-氯-2-羟基丙基甲基丙烯酸酯

Database IDs

• CAS Number: 13159-52-9
• EC Number: 236-097-3
• MDL Number: MFCD00040686
• PubChem SID: 162217278; 24868995
• PubChem CID: 114470

CALCULATED PROPERTIES

• Acid pKa: 13.574109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3418801
• LogD (pH = 7.4): 1.3418797
• Log P: 1.3418801
• Molar Refractivity: 41.7234 cm^3
• Polarizability: 16.6843 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.19 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41-43
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Contains: 250 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2CH(OH)CH2Cl

DETAILS

Sigma Aldrich - 454923

Packaging
250 mL in poly bottle