Tulobuterol Impurity 4

CAT: 1299-RM-T120204-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T120204-01Size:10 mg

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CAS Number

179749-59-8

Synonyms

2,2-dibromo-1- (2-chlorophenyl) ethanol

Molecular Formula

C8H7Br2ClO

Molecular Weight

314.4

Target Alternative Name

Tulobuterol

Product Name Synonym

2,2-dibromo-1- (2-chlorophenyl) ethanol

Chemical Information

2,2-Dibromo-1-(2-chlorophenyl)ethanol

CAS Number	179749-59-8
PubChem CID	155896701
IUPAC Name	2,2-dibromo-1-(2-chlorophenyl)ethanol
Molecular Formula	C8H7Br2ClO
Molecular Weight	314.40
XLogP	3.4
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	143

SMILES

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

InChI

InChI=1S/C8H7Br2ClO/c9-8(10)7(12)5-3-1-2-4-6(5)11/h1-4,7-8,12H

InChIKey

UZOSELVKYSJIDA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 179749-59-8

CID: 155896701

Formula: C8H7Br2ClO

MW: 314.40

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	314.40
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	313.85317
Monoisotopic Mass	311.85522
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	143
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