3-Bromo-2-hydroxy-4-methylbenzonitrile

CAT: 0127-OR1060261-01Size: 100 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR1060261-01Size:100 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1891336-78-9

MDL Number

MFCD33022278

Purity

98%

Smiles

N#CC1=CC=C(C)C(Br)=C1O

Chemical Information

3-Bromo-2-hydroxy-4-methylbenzonitrile

CAS Number	1891336-78-9
PubChem CID	117302427
IUPAC Name	3-bromo-2-hydroxy-4-methylbenzonitrile
Molecular Formula	C8H6BrNO
Molecular Weight	212.04
XLogP	2.9
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	186

SMILES

CC1=C(C(=C(C=C1)C#N)O)Br

InChI

InChI=1S/C8H6BrNO/c1-5-2-3-6(4-10)8(11)7(5)9/h2-3,11H,1H3

InChIKey

MASJQLJEFYKXFB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1891336-78-9

CID: 117302427

Formula: C8H6BrNO

MW: 212.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.04
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	210.96328
Monoisotopic Mass	210.96328
Topological Polar Surface Area	44 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	186
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
OR1086513-01	3-Bromo-6-hydroxy-2-methylbenzonitrile
OR917916-01	5-Bromo-2-hydroxy-3-methylbenzonitrile
OR912206-01	3-Hydroxy-4-methylbenzonitrile
OR903861-01	2-Hydroxy-4-methylbenzonitrile
OR908148-01	4-Hydroxy-3-methylbenzonitrile
OR908077	4-hydroxy-2-methylbenzonitrile
OR3057	4-Bromo-2-methylbenzonitrile
OR3157-01	3-Bromo-4-methylbenzonitrile
OR345343-01	2-Bromo-4-methylbenzonitrile
OR6236-01	4-Bromo-3-methylbenzonitrile

Catalog	Name
432648-01	4-Hydroxy-3-methylbenzonitrile
425973-01	3-Hydroxy-4-methylbenzonitrile
PAA14326	4-hydroxy-2-methylbenzonitrile
FB15215-01	4-Bromo-2-methylbenzonitrile
431018-01	4-Bromo-3-methylbenzonitrile
42872-74-2-01	3-Bromo-4-methylbenzonitrile
415926-01	2-Bromo-4-methylbenzonitrile
FH69819-01	2-Hydroxy-3-methylbenzonitrile
425930-01	3-Hydroxy-2-methylbenzonitrile
424213-01	3-Bromo-2-methylbenzonitrile