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(S)-2-Phenylbutanoic acid

CAS No.:
4286-15-1
Catalog Number:
AG003CH2
Molecular Formula:
C10H12O2
Molecular Weight:
164.2011
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Product Description
Catalog Number:
AG003CH2
Chemical Name:
(S)-2-Phenylbutanoic acid
CAS Number:
4286-15-1
Molecular Formula:
C10H12O2
Molecular Weight:
164.2011
MDL Number:
MFCD00063164
IUPAC Name:
(2S)-2-phenylbutanoic acid
InChI:
InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
InChI Key:
OFJWFSNDPCAWDK-VIFPVBQESA-N
SMILES:
CC[C@@H](c1ccccc1)C(=O)O
EC Number:
610-071-5
UNII:
56PGV95391
Properties
Complexity:
148  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
164.084g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
164.204g/mol
Monoisotopic Mass:
164.084g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate. Chirality 20100505
Properties