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61008-98-8 molecular structure
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(2R)-2-(3-chlorophenyl)-2-hydroxyacetic acid

ChemBase ID: 147844
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)[C@H](C(=O)O)O
Canonical SMILES:
OC(=O)[C@@H](c1cccc(c1)Cl)O
InChI:
InChI=1S/C8H7ClO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1
InChIKey:
SAMVPMGKGGLIPF-SSDOTTSWSA-N

Cite this record

CBID:147844 http://www.chembase.cn/molecule-147844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-(3-chlorophenyl)-2-hydroxyacetic acid
IUPAC Traditional name
(R)-(3-chlorophenyl)(hydroxy)acetic acid
Synonyms
(R)-(-)-3-Chloromandelic acid
(R)-(-)-3-氯扁桃酸
CAS Number
61008-98-8
MDL Number
MFCD04038807
PubChem SID
24868182
162242026
PubChem CID
2733127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
445444 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1538985  H Acceptors
H Donor LogD (pH = 5.5) -0.8205967 
LogD (pH = 7.4) -1.9533256  Log P 1.4998803 
Molar Refractivity 43.5086 cm3 Polarizability 17.094997 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-104 °C(lit.) expand Show data source
Optical Rotation
[α]30/D -124°, c = 3 in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Linear Formula
ClC6H4CH(OH)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 445444 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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