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102681-71-0,MFCD08702980
Catalog No.:AA00081F
102681-71-0 | Benzoic acid, 4-[(1S)-1-hydroxyethyl]-, methyl ester
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Technical Information
Catalog Number:
AA00081F
Chemical Name:
Benzoic acid, 4-[(1S)-1-hydroxyethyl]-, methyl ester
CAS Number:
102681-71-0
Molecular Formula:
C10H12O3
Molecular Weight:
180.2005
MDL Number:
MFCD08702980
IUPAC Name:
methyl 4-[(1S)-1-hydroxyethyl]benzoate
InChI:
InChI=1S/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7,11H,1-2H3/t7-/m0/s1
InChI Key:
KAXLTAULVFFCNL-ZETCQYMHSA-N
SMILES:
COC(=O)c1ccc(cc1)[C@@H](O)C
Properties
Computed Properties
 
Complexity:
171  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
180.079g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
180.203g/mol
Monoisotopic Mass:
180.079g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  

Synonyms
 
methyl 4-[(1S)-1-hydroxyethyl]benzoate 
Benzoic acid, 4-[(1S)-1-hydroxyethyl]-, methyl ester 
NE17467 
(S)-methyl 4-(1-hydroxyethyl)benzoate 
(S)-methyl 4-(l -hydroxyethyl)benzoate 
Methyl (S)-4-(1-Hydroxyethyl)benzoate 
134615-20-6 
AJ-15585 
EN300-55838 
(S)-alpha-Methyl-4-(methoxycarbonyl)benzenemethanol 
Benzoic acid,4-[(1S)-1-hydroxyethyl]-,ethyl ester 
I14-40369 
102681-71-0 
Methyl 4-(1-hydroxyethyl)benzoate 
ZINC00160367 
CID6932348 
AC1OC4YK 
AC1Q435V 
AC1Q435W 
SCHEMBL4333209 
CTK0G7478 
KAXLTAULVFFCNL-ZETCQYMHSA-N 
ZINC160365 
Literature
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