2-chloro-4-ethynylbenzoic acid

2-chloro-4-ethynylbenzoic acid

CAS: 2168559-67-7

Formula: C9H5ClO2

SMILES: OC(=O)C1=CC=C(C=C1Cl)C#C

IUPAC: 2-chloro-4-ethynylbenzoic acid

InChI: InChI=1S/C9H5ClO2/c1-2-6-3-4-7(9(11)12)8(10)5-6/h1,3-5H,(H,11,12)

Composition: C (59.86%), H (2.79%), Cl (19.63%), O (17.72%)

Molar Mass: 180.59

Atom Count: 17

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	179.9978071
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	RUAVYSBZAHLZNH-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	43.29
Topological Polar Surface Area	37.3
Polarizability	17.16
Ring Count	1
Rotatable Bond Count	1

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