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938-79-4 | (R)-(-)-2-PHENYLBUTYRIC ACID
CAS No: 938-79-4 Catalog No: AG003C2Z MDL No:MFCD00063165
Product Description
Catalog Number:
AG003C2Z
Chemical Name:
(R)-(-)-2-PHENYLBUTYRIC ACID
CAS Number:
938-79-4
Molecular Formula:
C10H12O2
Molecular Weight:
164.2011
MDL Number:
MFCD00063165
IUPAC Name:
(2R)-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-/m1/s1
InChI Key:
OFJWFSNDPCAWDK-SECBINFHSA-N
SMILES:
CC[C@H](c1ccccc1)C(=O)O
EC Number:
618-983-5
UNII:
1238B41M1H
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 |
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