3-Bromo-5-ethoxy-4-hydroxybenzonitrile

CAT: 0926-FNA46257Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-FNA46257Size:2.5 g

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CAS Number

330462-57-2

MDL Number

MFCD01123035

Smiles

CCOC1=C (C (=CC (=C1) C#N) Br) O

Molecular Formula

C9H8BrNO2

Molecular Weight

242.07 g/mol

Controlled

Chemical Information

3-Bromo-5-ethoxy-4-hydroxybenzonitrile

CAS Number	330462-57-2
PubChem CID	2063734
IUPAC Name	3-bromo-5-ethoxy-4-hydroxybenzonitrile
Molecular Formula	C9H8BrNO2
Molecular Weight	242.07
XLogP	2.3
Topological Polar Surface Area	53.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	213

SMILES

CCOC1=C(C(=CC(=C1)C#N)Br)O

InChI

InChI=1S/C9H8BrNO2/c1-2-13-8-4-6(5-11)3-7(10)9(8)12/h3-4,12H,2H2,1H3

InChIKey

LJCGZWYWRSRSMU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 330462-57-2

CID: 2063734

Formula: C9H8BrNO2

MW: 242.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	242.07
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	240.97384
Monoisotopic Mass	240.97384
Topological Polar Surface Area	53.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	213
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
KCA75879-01	3-ethoxy-4-hydroxybenzonitrile
WGB06763-01	3-Chloro-5-ethoxy-4-hydroxybenzonitrile
VFB71892-01	3-bromo-5-hydroxybenzonitrile
RLB21360-01	4-Bromo-3-hydroxybenzonitrile
FB70528	3-Bromo-4-hydroxybenzonitrile
KZB84138-01	3-Bromo-5-fluoro-4-hydroxybenzonitrile
BAA68986-01	3-Bromo-5-chloro-4-hydroxybenzonitrile
FB70711-01	2-Bromo-5-hydroxybenzonitrile
BKB91840-01	5-Bromo-3-fluoro-2-hydroxybenzonitrile
QVA83152	3-Bromo-5-ethoxy-4-methoxybenzonitrile

Catalog	Name
OR1027860-01	3-Bromo-5-Ethoxy-4-Hydroxybenzonitrile
sc-274398	2-Bromo-5-ethoxy-4-hydroxybenzonitrile
sc-276219	3-ethoxy-4-hydroxybenzonitrile
HY-Z0533R-01	3-Ethoxy-4-hydroxybenzonitrile (Standard)
OR1097155	3-Bromo-5-chloro-4-hydroxybenzonitrile
OR53056-01	4-Bromo-3-hydroxybenzonitrile
OR907983-01	3-bromo-5-hydroxybenzonitrile
PC1023380-01	3-bromo-5-fluoro-4-hydroxybenzonitrile
TRC-B682570-10G	3-Bromo-4-hydroxybenzonitrile
OR1092089-01	2-ethoxy-5-hydroxybenzonitrile