3,4-Dihydroxy-2-methylbenzoic acid

CAT: 0127-OR93629Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR93629Size:1 g

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CAS Number

168899-47-6

Purity

95%

Smiles

OC1=CC=C(C(O)=O)C(C)=C1O

Chemical Information

3,4-Dihydroxy-2-methylbenzoic acid

3,4-Dihydroxy-2-methylbenzoic acid has been reported in Trichilia monadelpha with data available.

CAS Number	168899-47-6
PubChem CID	10442073
IUPAC Name	3,4-dihydroxy-2-methylbenzoic acid
Molecular Formula	C8H8O4
Molecular Weight	168.15
XLogP	1.1
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	180

SMILES

CC1=C(C=CC(=C1O)O)C(=O)O

InChI

InChI=1S/C8H8O4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3,(H,11,12)

InChIKey

ZDTVOKFHNGKTNZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 168899-47-6

CID: 10442073

Formula: C8H8O4

MW: 168.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.15
XLogP3	1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	168.04225873
Monoisotopic Mass	168.04225873
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	180
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
OR15081	2,6-Dihydroxy-4-methylbenzoic acid
OR345066-01	3,5-Dihydroxy-4-methylbenzoic acid
OR1027591-01	2,4-Dihydroxy-6-Methylbenzoic Acid
OR1047618-01	2,4-Dimethoxy-3-methylbenzoic acid
OR1082571-01	4- (2-methoxyethoxy) -3-methylbenzoic acid
OR1088370-01	3,4-dibromo-2-methylbenzoic acid
OR1081529-01	3- (2-methoxyethoxy) -4-methylbenzoic acid
PC1007681-01	2,4-Difluoro-3-methylbenzoic acid
OR93957-01	2,4-Dichloro-3-methylbenzoic acid
PC0245-01	2,3-Difluoro-4-methylbenzoic acid

Catalog	Name
FD66514-01	2,4-Dihydroxy-3-methylbenzoic acid
sc-343378	2,3-dihydroxy-4-methylbenzoic acid
M32036-01	3,5-Dihydroxy-4-methylbenzoic acid
CFA53140-01	4,5-Dihydroxy-2-methylbenzoic acid
FD70792-01	2,6-Dihydroxy-4-methylbenzoic acid
TRC-D494965-500MG	2,4-Dihydroxy-5-methylbenzoic Acid
sc-322032	2,3-Dihydroxy-5-methylbenzoic acid
FD66048-01	2,6-Dihydroxy-4-methylbenzoic acid copper
sc-281312	2,6-Dihydroxy-4-methylbenzoic acid monohydrate
FD70873-01	2,6-Dihydroxy-4-methylbenzoic acid potassium