(1R)-2-chloro-2-oxo-1-phenylethyl formate

• ChemBase ID: 151784
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: c1ccc(cc1)[C@H](C(=O)Cl)OC=O
• Canonical SMILES: O=CO[C@H](c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1
• InChIKey: ZNLABNPTWSKGDX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-chloro-2-oxo-1-phenylethyl formate
• IUPAC Traditional name: (1R)-2-chloro-2-oxo-1-phenylethyl formate
• Synonyms: (R)-2-Chloro-2-oxo-1-phenylethyl formate; (-)-O-Formyl-D-mandeloyl chloride; (R)-(-)-α-(Formyloxy)phenylacetyl chloride; (R)-(-)-O-Formylmandeloyl chloride; (-)-O-甲酰-D-扁桃酰氯; (R)-(-)-α-(甲酰氧基)苯乙酰氯; (R)-(-)-O-甲酰基扁桃酸酰氯

Database IDs

• CAS Number: 29169-64-0
• EC Number: 249-478-4
• MDL Number: MFCD00799229
• Beilstein Number: 5404068
• PubChem SID: 162245931; 24871606
• PubChem CID: 11830408

CALCULATED PROPERTIES

• Acid pKa: 12.337014
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.821592
• LogD (pH = 7.4): 1.821587
• Log P: 1.821592
• Molar Refractivity: 47.2233 cm^3
• Polarizability: 18.61477 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.275 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)
• Optical Rotation: [α]23/D -228°, neat

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Linear Formula: HCO2CH(C6H5)COCl

DETAILS

Sigma Aldrich - 479284

Packaging
5 g in glass bottle