Methyl 4-ethynyl-2-hydroxybenzoate

CAT: 0127-OR93520-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR93520-01Size:100 mg

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CAS Number

216443-97-9

MDL Number

MFCD24714739

Purity

98%

Smiles

O=C(OC)C1=CC=C(C#C)C=C1O

Chemical Information

Methyl 4-ethynyl-2-hydroxybenzoate

CAS Number	216443-97-9
PubChem CID	22641075
IUPAC Name	methyl 4-ethynyl-2-hydroxybenzoate
Molecular Formula	C10H8O3
Molecular Weight	176.17
XLogP	2.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	238

SMILES

COC(=O)C1=C(C=C(C=C1)C#C)O

InChI

InChI=1S/C10H8O3/c1-3-7-4-5-8(9(11)6-7)10(12)13-2/h1,4-6,11H,2H3

InChIKey

VIFZPWTVYZSHIT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 216443-97-9

CID: 22641075

Formula: C10H8O3

MW: 176.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	176.17
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	176.047344113
Monoisotopic Mass	176.047344113
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	238
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
OR922886-01	Methyl 4-hydroxybenzoate
OR1038185-01	Methyl 4-acetyl-2-hydroxybenzoate
OR400066-01	Methyl 4-bromo-2-hydroxybenzoate
OR59351-01	Methyl 4-chloro-2-hydroxybenzoate
OR400687-01	Methyl 2-bromo-4-hydroxybenzoate
PC110766-01	Methyl 2- (difluoromethyl) -4-hydroxybenzoate
OR97785-01	Methyl 4-chloro-2-hydroxybenzoate
OR1065035-01	Methyl 4- (bromomethyl) -2-hydroxybenzoate
PC53247-01	Methyl 2-fluoro-4-hydroxybenzoate
OR400434	Methyl 4-cyano-2-hydroxybenzoate

Catalog	Name
RG-M052004-01	Methyl 4-Hydroxybenzoate
FEB24751-01	(4-Bromophenyl) methyl 2-hydroxybenzoate
FM64257-01	Methyl 2-fluoro-4-hydroxybenzoate
CBA55959-01	Methyl 4- (dimethylamino) -2-hydroxybenzoate
283072-01	Methyl 4-chloro-2-hydroxybenzoate
FM33559	Methyl 4-Amino-2-hydroxybenzoate
282348-01	Methyl 4-acetamido-2-hydroxybenzoate
455517-01	Methyl 4-Fluoro-2-hydroxybenzoate
DBA84413-01	Methyl 4-ethyl-2-hydroxybenzoate
RG-A262523-01	Methyl 2-Bromo-4-Hydroxybenzoate