4-Borono-2-methylbenzoic acid

CAT: 0926-RHA08906Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-RHA08906Size:2.5 g

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CAS Number

191089-06-2

MDL Number

MFCD09037832

Smiles

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

Molecular Formula

C8H9BO4

Molecular Weight

179.97 g/mol

Controlled

Chemical Information

4-(Dihydroxyboranyl)-2-methylbenzoic acid

CAS Number	191089-06-2
PubChem CID	53216737
IUPAC Name	4-borono-2-methylbenzoic acid
Molecular Formula	C8H9BO4
Molecular Weight	179.97
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	195

SMILES

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

InChI

InChI=1S/C8H9BO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4,12-13H,1H3,(H,10,11)

InChIKey

JCNNWPPDDRQZJM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 191089-06-2

CID: 53216737

Formula: C8H9BO4

MW: 179.97

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.97
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	180.0593889
Monoisotopic Mass	180.0593889
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	195
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
KNB32476-01	4-Methanesulfonamido-2-methylbenzoic acid
IFA23258-01	4-Iodo-2-methylbenzoic acid
FC64192-01	2-Chloro-4-methylbenzoic acid
FF64210	4-Fluoro-2-methylbenzoic acid
FC55109-01	4-Chloro-2-methylbenzoic acid
QDC16017-01	2- (Cyclopentylsulfanyl) -4-methylbenzoic acid
PDA93864-01	4- (Chlorosulfonyl) -2-methylbenzoic acid
BAA97553-01	4-Cyano-2-methylbenzoic acid
FA68018-01	4-Acetamido-2-methylbenzoic acid
FF64207-01	2-Fluoro-4-methylbenzoic acid

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