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94086-47-2 | Benzeneacetic acid, α-2-propen-1-yl-
CAS No: 94086-47-2 Catalog No: AG001PHT MDL No:MFCD20638191
Product Description
Catalog Number:
AG001PHT
Chemical Name:
Benzeneacetic acid, α-2-propen-1-yl-
CAS Number:
94086-47-2
Molecular Formula:
C11H12O2
Molecular Weight:
176.2118
MDL Number:
MFCD20638191
IUPAC Name:
2-phenylpent-4-enoic acid
InChI:
InChI=1S/C11H12O2/c1-2-6-10(11(12)13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H,12,13)
InChI Key:
IQZLXJUYCRPXRG-UHFFFAOYSA-N
SMILES:
C=CCC(c1ccccc1)C(=O)O
EC Number:
301-835-6
NSC Number:
400159
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.084g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.215g/mol
Monoisotopic Mass:
176.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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