3-Chloro-4-hydroxy-5-methoxybenzonitrile

CAT: 0926-FAA48588Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-FAA48588Size:2.5 g

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CAS Number

5485-88-1

MDL Number

MFCD01647614

Smiles

COC1=C (C (=CC (=C1) C#N) Cl) O

Molecular Formula

C8H6ClNO2

Molecular Weight

183.59 g/mol

Controlled

Chemical Information

3-Chloro-4-hydroxy-5-methoxybenzonitrile

CAS Number	5485-88-1
PubChem CID	1220717
IUPAC Name	3-chloro-4-hydroxy-5-methoxybenzonitrile
Molecular Formula	C8H6ClNO2
Molecular Weight	183.59
XLogP	1.9
Topological Polar Surface Area	53.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	200

SMILES

COC1=C(C(=CC(=C1)C#N)Cl)O

InChI

InChI=1S/C8H6ClNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3

InChIKey

GQXBIXKRMCRSCG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5485-88-1

CID: 1220717

Formula: C8H6ClNO2

MW: 183.59

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	183.59
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	183.0087061
Monoisotopic Mass	183.0087061
Topological Polar Surface Area	53.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	200
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
RID75927-01	3-Chloro-2-hydroxy-4-methoxybenzonitrile
ZEA99353-01	3-Hydroxy-5-methoxybenzonitrile
JIB90745-01	4-Hydroxy-3-iodo-5-methoxybenzonitrile
FH34049-01	4-Hydroxy-3-methoxybenzonitrile
FH29690-01	3-Hydroxy-4-methoxybenzonitrile
FC69825-01	3-Chloro-4-methoxybenzonitrile
FHA52690-01	5-Hydroxy-2-methoxybenzonitrile
JDA22429-01	4-Hydroxy-2-methoxybenzonitrile
FC70696-01	2-Chloro-5-methoxybenzonitrile
AEB71812-01	3-Chloro-2-methoxybenzonitrile

Catalog	Name
OR451461	3-Chloro-4-hydroxy-5-methoxybenzonitrile
OR451459	4-Hydroxy-3-iodo-5-methoxybenzonitrile
432638-01	4-Hydroxy-3-methoxybenzonitrile
AR-G01171-01	(3-Hydroxy-4-methoxybenzonitrile)
266419-01	3-Bromo-4-hydroxy-5-methoxybenzonitrile
sc-352341A	3-Hydroxy-4-methoxybenzonitrile
sc-346644A	3-chloro-4-ethoxy-5-methoxybenzonitrile
OR1046649-01	3-Bromo-4-chloro-5-methoxybenzonitrile
sc-276156	3-Chloro-5-fluoro-4-methoxybenzonitrile
OR401002-01	3-Chloro-5-methoxybenzonitrile