3- (1-Hydroxy-1-methylethyl) benzoic acid

CAT: 0926-QBA91234-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-QBA91234-01Size:0.5 g

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CAS Number

40912-34-3

MDL Number

MFCD09260812

Smiles

CC (C) (C1=CC=CC (=C1) C (=O) O) O

Molecular Formula

C10H12O3

Molecular Weight

180.2 g/mol

Controlled

Chemical Information

3-(1-Hydroxy-1-methylethyl)-benzoic acid

CAS Number	40912-34-3
PubChem CID	8167118
IUPAC Name	3-(2-hydroxypropan-2-yl)benzoic acid
Molecular Formula	C10H12O3
Molecular Weight	180.20
XLogP	1.8
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	198

SMILES

CC(C)(C1=CC=CC(=C1)C(=O)O)O

InChI

InChI=1S/C10H12O3/c1-10(2,13)8-5-3-4-7(6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)

InChIKey

ODJJXKURUDQRLO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 40912-34-3

CID: 8167118

Formula: C10H12O3

MW: 180.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.20
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	180.078644241
Monoisotopic Mass	180.078644241
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	198
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RAA04889-01	2-Hydroxy-3- (1-methylethyl) -butanedioic acid
FH184132-01	(2R,3S) -2-Hydroxy-3- (1-methylethyl) butanedioic acid
NBA34680-01	2- (1-Hydroxy-1-methylethyl) -3-methoxypyrazine
XDA36415-01	4- (1-Hydroxy-ethyl) -benzoic acid
BJB34155-01	3-Hydroxy-2- (trifluoromethoxy) benzoic acid
HDA88562-01	4-Hydroxy-3- (hydroxymethyl) benzoic acid
FH67495-01	4-Hydroxy-3- (trifluoromethyl) benzoic acid
BKA30032	2-Hydroxy-3- (trifluoromethyl) benzoic acid
NWB14152-01	3-Hydroxy-5- (trifluoromethoxy) benzoic acid
ECA44090-01	3-[Carboxy (hydroxy) methyl]benzoic acid

Catalog	Name
428416-01	4- (1-Hydroxy-1-methylethyl) benzoic Acid
OR346657	3- (1-Hydroxy-1-methylethyl) benzoic acid
TRC-H972675-25MG	4-(1-Hydroxy-1-methylethyl)benzoic Acid
TRC-M304855-25G	4-(1-Methylethyl)benzoic Acid
161013	4- (1-Methylethyl) benzoic Acid
sc-348912	4-{[ (2-hydroxy-1-methylethyl) amino]sulfonyl}benzoic acid
TRC-M304857-50MG	4-(1-Methylethyl)benzoic Acid-d7
sc-483624	4- (1-Methylethyl) benzoic acid-d7
OR1083073-01	2-Bromo-5- (1-methylethyl) benzoic acid
OR1080398	2,4-Bis (1-methylethyl) benzoic acid