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100058-55-7

100058-55-7 | Benzoic acid, 2-(2-methylpropyl)-

CAS No: 100058-55-7 Catalog No: AG0000S2 MDL No:MFCD19598685

Product Description

Catalog Number:
AG0000S2
Chemical Name:
Benzoic acid, 2-(2-methylpropyl)-
CAS Number:
100058-55-7
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD19598685
IUPAC Name:
2-(2-methylpropyl)benzoic acid
InChI:
InChI=1S/C11H14O2/c1-8(2)7-9-5-3-4-6-10(9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChI Key:
PSHADDQTSCEAHY-UHFFFAOYSA-N
SMILES:
CC(Cc1ccccc1C(=O)O)C

Properties

Complexity:
175  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.099g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
178.231g/mol
Monoisotopic Mass:
178.099g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7  

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