3-Bromo-2-hydroxy-5-methoxybenzoic acid

CAT: 0926-HFA02040-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-HFA02040-01Size:50 mg

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CAS Number

132020-40-7

MDL Number

MFCD17167819

Smiles

COC1=CC (=C (C (=C1) Br) O) C (=O) O

Molecular Formula

C8H7BrO4

Molecular Weight

247.04 g/mol

Controlled

Chemical Information

3-Bromo-2-hydroxy-5-methoxybenzoic acid

CAS Number	132020-40-7
PubChem CID	21470017
IUPAC Name	3-bromo-2-hydroxy-5-methoxybenzoic acid
Molecular Formula	C8H7BrO4
Molecular Weight	247.04
XLogP	2.3
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	197

SMILES

COC1=CC(=C(C(=C1)Br)O)C(=O)O

InChI

InChI=1S/C8H7BrO4/c1-13-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,10H,1H3,(H,11,12)

InChIKey

PKQPQKZZJDGCJL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 132020-40-7

CID: 21470017

Formula: C8H7BrO4

MW: 247.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	247.04
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	245.95277
Monoisotopic Mass	245.95277
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	197
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

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