3-Chloroadamantane-1-carboxylic acid

C₁₁H₁₅ClO₂CAS 34859-74-0214.69 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₁H₁₅ClO₂
Molar mass: 214.69 g/mol
Exact mass: 214.0761 Da
Melting point: 149 °C
Boiling point: 130 °C (at 10 Torr)
logP: 2.65Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

34859-74-0

SMILES

O=C(O)C12CC3CC(CC(Cl)(C3)C1)C2

InChIKey

GMOBHRQSNDDZAD-UHFFFAOYSA-N

InChI

InChI=1S/C11H15ClO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

3-Chlorotricyclo[3.3.1.13,7]decane-1-carboxylic acid
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-chloro-
1-Adamantanecarboxylic acid, 3-chloro-
3-Chloro-1-adamantanecarboxylic acid
1-Chloro-3-adamantanecarboxylic acid

Work with 3-Chloroadamantane-1-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Adamantanedicarboxylic acid39269-10-872 % similar 3-Hydroxyadamantane-1-carboxylic acid42711-75-162 % similar 3-Bromoadamantane-1-carboxylic acid21816-08-060 % similar 1-Adamantanecarboxylic acid828-51-360 % similar 3,5-Dimethyladamantane-1-carboxylic acid14670-94-145 % similar 1,3,5,7-Adamantanetetracarboxylic acid100884-80-843 % similar Bicyclo(1.1.1)pentane-1,3-dicarboxylic acid56842-95-643 % similar 1,3-Adamantanedicarbonyl chloride29713-15-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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