3-Chloro-5-formylbenzonitrile

CAT: 0127-OR918128-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR918128-01Size:250 mg

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CAS Number

1205513-88-7

MDL Number

MFCD18392412

Purity

99%

Smiles

Clc1cc(C=O)cc(c1)C#N

Chemical Information

3-Chloro-5-formylbenzonitrile

CAS Number	1205513-88-7
PubChem CID	58369530
IUPAC Name	3-chloro-5-formylbenzonitrile
Molecular Formula	C8H4ClNO
Molecular Weight	165.57
XLogP	1.7
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	196

SMILES

C1=C(C=C(C=C1C#N)Cl)C=O

InChI

InChI=1S/C8H4ClNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H

InChIKey

WZUIHJLIAGZINI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1205513-88-7

CID: 58369530

Formula: C8H4ClNO

MW: 165.57

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	165.57
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	164.9981414
Monoisotopic Mass	164.9981414
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	196
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
OR947365-01	5-Chloro-2-formylbenzonitrile
OR83113-01	2-Chloro-5-formylbenzonitrile
OR947339-01	3-Chloro-4-formylbenzonitrile
OR302727	3-Chloro-2-formylbenzonitrile
PC200339-01	3-Fluoro-5-formylbenzonitrile
OR76313-01	3-Bromo-5-formylbenzonitrile
PC1016064-01	2-Chloro-5-fluoro-4-formylbenzonitrile
OR1082092-01	3-ethyl-5-formylbenzonitrile
PC1011290-01	6-Chloro-2-fluoro-3-formylbenzonitrile
PC1016053-01	4-Chloro-2-fluoro-3-formylbenzonitrile

Catalog	Name
JH477678	5-Chloro-2-formylbenzonitrile
425706-01	3-Fluoro-5-formylbenzonitrile
sc-504061	3-Bromo-5-formylbenzonitrile
FF30796-01	3-Formylbenzonitrile
MMB04033-01	2-Chloro-6-fluoro-3-formylbenzonitrile
BEA04877-01	2-chloro-4-formylbenzonitrile
sc-232095	3,5-Difluoro-4-formylbenzonitrile
JH693737	5-bromo-2-formylbenzonitrile
RG-F122119-01	5-Fluoro-2-Formylbenzonitrile
sc-251755	2-Fluoro-5-formylbenzonitrile