CAS 56531-62-5

1 2D Structure

CAS 56531-62-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-chlorophenyl)adamantane-1-carboxylic acid

2.1.2 InChI

InChI=1S/C17H19ClO2/c18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20/h1-4,11-12H,5-10H2,(H,19,20)

2.1.3 InChI Key

OECLPECEPAYMGH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=C(C=C4)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl133608

2. 3-(4-chloro-phenyl)-adamantane-1-carboxylic Acid

3. 3-(4-chlorophenyl)tricyclo[3.3.1.13,7]decane-1-carboxylic Acid

2.3 Create Date

2007-03-19

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₉ClO₂
Molecular Weight	290.8 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	290.1073575 g/mol
Monoisotopic Mass	290.1073575 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	411
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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