4-Ethynyl-3-methylbenzoic acid

CAT: 0926-HEC28169Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-HEC28169Size:2.5 g

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CAS Number

1357281-69-6

MDL Number

MFCD23163110

Smiles

CC1=C (C=CC (=C1) C (=O) O) C#C

Molecular Formula

C10H8O2

Molecular Weight

160.17 g/mol

Controlled

Chemical Information

4-Ethynyl-3-methylbenzoic acid

CAS Number	1357281-69-6
PubChem CID	127018619
IUPAC Name	4-ethynyl-3-methylbenzoic acid
Molecular Formula	C10H8O2
Molecular Weight	160.17
XLogP	2.1
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	223

SMILES

CC1=C(C=CC(=C1)C(=O)O)C#C

InChI

InChI=1S/C10H8O2/c1-3-8-4-5-9(10(11)12)6-7(8)2/h1,4-6H,2H3,(H,11,12)

InChIKey

NJCYRUHCQLDYNM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1357281-69-6

CID: 127018619

Formula: C10H8O2

MW: 160.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.17
XLogP3	2.1
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	223
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
FC37061-01	4-Chloro-3-methylbenzoic acid
AIA72035-01	3-Mercapto-4-methylbenzoic acid
FA37670-01	4-Amino-3-methylbenzoic acid
ZZB75197-01	3- (Difluoromethoxy) -4-methylbenzoic acid
PCC96092-01	4- (Chlorosulfonyl) -3-methylbenzoic acid
MKA85594-01	3- (Hydroxymethyl) -4-methylbenzoic acid
UCA52689-01	3-Formyl-4-methylbenzoic acid
FM37499-01	3-Methoxy-4-methylbenzoic acid
RYB05056-01	3-Acetyl-4-methylbenzoic acid
FF64209-01	3-Fluoro-4-methylbenzoic acid