3-ethynyl-4-methylbenzoic acid

3-ethynyl-4-methylbenzoic acid

CAS: 1001203-03-7

Formula: C10H8O2

SMILES: CC1=CC=C(C=C1C#C)C(O)=O

IUPAC: 3-ethynyl-4-methylbenzoic acid

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

Composition: C (74.99%), H (5.03%), O (19.98%)

Molar Mass: 160.172

Atom Count: 20

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	160.052429498
Formal Charge	0
FSP3	0.1
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	FXLGXUBFIWFPJA-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	43.53
Topological Polar Surface Area	37.3
Polarizability	16.99
Ring Count	1
Rotatable Bond Count	1

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