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29169-64-0 molecular structure
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(1R)-2-chloro-2-oxo-1-phenylethyl formate

ChemBase ID: 151784
Molecular Formular: C9H7ClO3
Molecular Mass: 198.60308
Monoisotopic Mass: 198.00837176
SMILES and InChIs

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

Cite this record

CBID:151784 http://www.chembase.cn/molecule-151784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
29169-64-0
EC Number
249-478-4
MDL Number
MFCD00799229
Beilstein Number
5404068
PubChem SID
24871606
162245931
PubChem CID
11830408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11830408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.337014  H Acceptors
H Donor LogD (pH = 5.5) 1.821592 
LogD (pH = 7.4) 1.821587  Log P 1.821592 
Molar Refractivity 47.2233 cm3 Polarizability 18.61477 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
221 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.275 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.523(lit.) expand Show data source
Optical Rotation
[α]23/D -228°, neat expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
HCO2CH(C6H5)COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 479284 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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