3- (2-bromophenyl) -3-hydroxypropanenitrile

CAT: 0127-OR1085154-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1085154-01Size:250 mg

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CAS Number

163354-50-5

MDL Number

MFCD21801215

Purity

97%

Smiles

C1 (ccccc1C (O) CC#N) Br

Chemical Information

3-(2-Bromophenyl)-3-hydroxypropanenitrile

CAS Number	163354-50-5
PubChem CID	10398777
IUPAC Name	3-(2-bromophenyl)-3-hydroxypropanenitrile
Molecular Formula	C9H8BrNO
Molecular Weight	226.07
XLogP	1.5
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	186

SMILES

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

InChI

InChI=1S/C9H8BrNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4,9,12H,5H2

InChIKey

ALUVWTGBSPVXNI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 163354-50-5

CID: 10398777

Formula: C9H8BrNO

MW: 226.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.07
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	224.97893
Monoisotopic Mass	224.97893
Topological Polar Surface Area	44 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	186
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

Catalog	Name
OR79805-01	3- (3-Bromophenyl) -3-hydroxypropanenitrile
OR3049-01	3-Hydroxypropanenitrile
OR470632-01	2-Benzyl-3-hydroxypropanenitrile
OR1053673-01	2-Amino-3-hydroxypropanenitrile hydrochloride
PC1023761-01	3- (2,5-difluorophenyl) -3-hydroxypropanenitrile
OR88621-01	3-Cyclopropyl-3-hydroxypropanenitrile
OR77963-01	3- (Furan-2-yl) -3-hydroxypropanenitrile
PC100756-01	3- (2,6-Difluorophenyl) -3-hydroxypropanenitrile
OR1049515-01	3-Cyclopentyl-3-hydroxypropanenitrile
PC1023240-01	3- (5-bromo-2-fluorophenyl) -3-hydroxypropanenitrile

Catalog	Name
ZAC68230-01	2-[ (3-Bromophenyl) methyl]-3-hydroxypropanenitrile
PDC25258-01	2-[ (2-Bromophenyl) methyl]-3-hydroxypropanenitrile
RLB32280-01	2-[ (4-Bromophenyl) methyl]-3-hydroxypropanenitrile
sc-344103	3- (2-bromophenyl) -2-[ (dimethylamino) methyl]-3-hydroxypropanenitrile
H789770	2-Hydroxypropanenitrile
EMB97381-01	2- (Furan-2-ylmethyl) -3-hydroxypropanenitrile
LIC70749-01	2-Amino-3-hydroxypropanenitrile hydrochloride
BEA82411-01	3- (Furan-2-yl) -3-hydroxypropanenitrile
LIC70677-01	3- (2,4-Difluorophenyl) -2-hydroxypropanenitrile
QKB14729-01	2-[ (4-Fluorophenyl) methyl]-3-hydroxypropanenitrile