3- (3-Bromophenyl) -2-hydroxypropanoic acid

CAT: 0127-OR86027-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR86027-01Size:100 mg

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CAS Number

1181680-53-4

MDL Number

MFCD11920573

Purity

98%

Smiles

O=C(O)C(O)CC1=CC=CC(Br)=C1

Chemical Information

3-(3-Bromophenyl)-2-hydroxypropanoic acid

CAS Number	1181680-53-4
PubChem CID	65809197
IUPAC Name	3-(3-bromophenyl)-2-hydroxypropanoic acid
Molecular Formula	C9H9BrO3
Molecular Weight	245.07
XLogP	1.8
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	184

SMILES

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

InChI

InChI=1S/C9H9BrO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8,11H,5H2,(H,12,13)

InChIKey

OFYPQDRVYPCUPM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1181680-53-4

CID: 65809197

Formula: C9H9BrO3

MW: 245.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.07
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	243.97351
Monoisotopic Mass	243.97351
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	184
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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