Name: Name:Benzonitrile, 3-chloro-5-ethoxy-4-hydroxy-
Brand: Angene
SKU: AG00G9G0
Rating: 90 (10 reviews)

Benzonitrile, 3-chloro-5-ethoxy-4-hydroxy-

CAS No.:

796067-63-5

Catalog Number:

AG00G9G0

Molecular Formula:

C9H8ClNO2

Molecular Weight:

197.6183

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Product Description

Catalog Number:

AG00G9G0

Chemical Name:

Benzonitrile, 3-chloro-5-ethoxy-4-hydroxy-

CAS Number:

796067-63-5

Molecular Formula:

C9H8ClNO2

Molecular Weight:

197.6183

MDL Number:

MFCD02256055

IUPAC Name:

3-chloro-5-ethoxy-4-hydroxybenzonitrile

InChI:

InChI=1S/C9H8ClNO2/c1-2-13-8-4-6(5-11)3-7(10)9(8)12/h3-4,12H,2H2,1H3

InChI Key:

BJQSBBHDXHABFK-UHFFFAOYSA-N

SMILES:

CCOc1cc(C#N)cc(c1O)Cl

Properties

Complexity:

213

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

197.024g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

197.618g/mol

Monoisotopic Mass:

197.024g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

53.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101