ethyl (3R)-4-chloro-3-hydroxybutanoate

• ChemBase ID: 70844
• Molecular Formular: C6H11ClO3
• Molecular Mass: 166.60274
• Monoisotopic Mass: 166.03967189
• SMILES: C(=O)(C[C@H](CCl)O)OCC
• Canonical SMILES: CCOC(=O)C[C@H](CCl)O
• InChI: InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1
• InChIKey: ZAJNMXDBJKCCAT-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-4-chloro-3-hydroxybutanoate
• IUPAC Traditional name: ethyl (3R)-4-chloro-3-hydroxybutanoate
• Synonyms: (R)-Ethyl 4-chloro-3-hydroxybutanoate; Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate; (R)-(+)-4-Chloro-3-hydroxybutyric acid ethyl ester; (R)-(+)-4-氯-3-羟基丁酸乙酯

Database IDs

• CAS Number: 90866-33-4
• MDL Number: MFCD00211242
• PubChem SID: 24869705; 162036553
• PubChem CID: 2734445

CALCULATED PROPERTIES

• Acid pKa: 14.106546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4233779
• LogD (pH = 7.4): 0.4233778
• Log P: 0.4233779
• Molar Refractivity: 37.5765 cm^3
• Polarizability: 15.120999 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-95 °C/5 mmHg(lit.); 93-95°C/5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.19 g/mL at 25 °C(lit.); 1.190
• Refractive Index: 1.4530; n20/D 1.453(lit.)
• Optical Rotation: [α]23/D +14°, neat; +14 (neat)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-38-41; 41
• Safety Statements: 26-36; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H318; H318-H315-H302-H312-H332
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 96%; 97%, ee 96%
• Optical Purity: ee: 97% (GLC)
• Linear Formula: ClCH2CH(OH)CH2CO2C2H5

DETAILS

Sigma Aldrich - 460516

Packaging
1, 5 g in glass bottle