3- (2-Cyclopropylethynyl) benzoic acid

CAT: 0926-DKB74231-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-DKB74231-01Size:50 mg

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CAS Number

878742-31-5

MDL Number

MFCD20645919

Smiles

C1CC1C#CC2=CC (=CC=C2) C (=O) O

Molecular Formula

C12H10O2

Molecular Weight

186.21 g/mol

Controlled

Chemical Information

3-(2-Cyclopropylethynyl)benzoic acid

CAS Number	878742-31-5
PubChem CID	68956881
IUPAC Name	3-(2-cyclopropylethynyl)benzoic acid
Molecular Formula	C12H10O2
Molecular Weight	186.21
XLogP	3.3
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	290

SMILES

C1CC1C#CC2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C12H10O2/c13-12(14)11-3-1-2-10(8-11)7-6-9-4-5-9/h1-3,8-9H,4-5H2,(H,13,14)

InChIKey

AIUVNXHBJXGVNZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 878742-31-5

CID: 68956881

Formula: C12H10O2

MW: 186.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	186.21
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	186.068079557
Monoisotopic Mass	186.068079557
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	290
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
ILB24729-01	4- (2-Cyclopropylethynyl) benzoic Acid
RQB88052-01	3- (2-Cyanophenoxymethyl) benzoic acid
RKB83158-01	3- (2-Carbamoylphenoxymethyl) benzoic acid
NMB34160-01	2- (3-Methoxyphenoxymethyl) benzoic acid
VMA73008-01	3- (2-Hydroxyethyl) benzoic Acid
FIA87152-01	3- (2-formylphenyl) benzoic acid
QEC93911-01	3- (2-Fluoroethoxy) benzoic acid
EWB27079-01	2- (3-Formylphenoxymethyl) benzoic acid
MBA17474-01	2- (3-Nitrophenyl) benzoic acid
CAA79562-01	2- (3-Fluorophenoxy) benzoic acid

Catalog	Name
OR1027767-01	2- (Cyclopropylethynyl) Benzoic Acid
TRC-C986360-25G	2-(2-Cyclopropylethynyl)benzoic Acid
OR81959-01	4- (Cyclopropylethynyl) benzoic acid
HY-N7138-01	2- (Phosphonooxy) benzoic acid
274602-01	2- (Diphenylphosphino) benzoic Acid
414128-01	2- (Cyanomethyl) benzoic Acid
414002-01	2- (Benzoylamino) benzoic acid
016245	2- (Methoxymethoxy) benzoic Acid
263637-01	2- (Bromomethyl) benzoic acid
TRC-A629360-100MG	2-(Aminosulfonyl)benzoic Acid