3- (3-Hydroxyprop-1-ynyl) benzaldehyde

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CAS Number

170859-74-2

MDL Number

MFCD04039087

Smiles

OCC#Cc1cccc (C=O) c1

Chemical Information

3-(3-Hydroxyprop-1-yn-1-yl)benzaldehyde

CAS Number	170859-74-2
PubChem CID	3422576
IUPAC Name	3-(3-hydroxyprop-1-ynyl)benzaldehyde
Molecular Formula	C10H8O2
Molecular Weight	160.17
XLogP	1.1
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	208

SMILES

C1=CC(=CC(=C1)C#CCO)C=O

InChI

InChI=1S/C10H8O2/c11-6-2-5-9-3-1-4-10(7-9)8-12/h1,3-4,7-8,11H,6H2

InChIKey

QEWITDXVUVFUFB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 170859-74-2

CID: 3422576

Formula: C10H8O2

MW: 160.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.17
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	160.052429494
Monoisotopic Mass	160.052429494
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	208
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
OR7434	4- (3-Hydroxyprop-1-ynyl) benzaldehyde
OR7438	3- (3-Hydroxyprop-1-ynyl) benzonitrile
OR7439-01	4- (3-Hydroxyprop-1-ynyl) benzonitrile
OR7437-01	2- (3-Hydroxyprop-1-ynyl) benzonitrile
OR7435	3- (3-Hydroxyprop-1-ynyl) benzoic acid
OR1076128	1- (3-Hydroxyprop-1-ynyl) -4-chloroisoquinoline
OR7436	4- (3-Hydroxyprop-1-ynyl) benzoic acid
OR1076069	4-Bromo-1- (3-hydroxyprop-1-ynyl) isoquinoline
OR25626	3-[3- (dimethylamino) prop-1-ynyl]benzaldehyde oxime
BIPG2393-01	Tert-butyl 3- (4- (3-hydroxyprop-1-ynyl) phenylcarbamoyl) propylcarbamate

Catalog	Name
sc-314332	4- (3-Hydroxy-3-methyl-but-1-ynyl) -benzaldehyde
sc-261277	4- (2-Phenyleth-1-ynyl) benzaldehyde
HRB52737-01	3- (1,1-Difluoroethyl) benzaldehyde
sc-322600	3-Naphthalen-1-yl-benzaldehyde
sc-479211	3-[1- (Dimethylamino) ethyl]benzaldehyde
sc-260568	3- (Pyrrolidin-1-ylmethyl) benzaldehyde
ZAA08309-01	3- (Hexyloxy) benzaldehyde
PNA06276-01	3- (Methylamino) benzaldehyde
RVB78007-01	3- (Cyclobutylmethoxy) benzaldehyde
UQB44659-01	3- (cyclohexylmethoxy) benzaldehyde