CAS 38861-88-0 | 4-Isobutylbenzoic acid | CAS Number 38861-88-0

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38861-88-0 | 4-Isobutylbenzoic acid

CAS No: 38861-88-0 Catalog No: AG003LL2 MDL No:MFCD00191658

Product Description

Catalog Number:

AG003LL2

Chemical Name:

4-Isobutylbenzoic acid

CAS Number:

38861-88-0

Molecular Formula:

C11H14O2

Molecular Weight:

178.2277

MDL Number:

MFCD00191658

IUPAC Name:

4-(2-methylpropyl)benzoic acid

InChI:

InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

InChI Key:

VUBBCFWWSKOHTH-UHFFFAOYSA-N

SMILES:

CC(Cc1ccc(cc1)C(=O)O)C

UNII:

599E5B23F1

NSC Number:

168984

Properties

Complexity:

167

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

178.099g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

178.231g/mol

Monoisotopic Mass:

178.099g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

37.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.7

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Synthesis and chiral recognition of novel amylose derivatives containing regioselectively benzoate and phenylcarbamate groups.	Journal of chromatography. A 20100212