3-(4-Methoxyphenyl)adamantane-1-carboxylic acid
Basic information
- CAS
56531-56-7- Standard SMILES
COc1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1- InChIKey
WFABACNPVFIEPX-UHFFFAOYSA-N- Molecular formula
- C18H22O3
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.15689456
Names & identifiers
- Preferred name
- 3-(4-Methoxyphenyl)adamantane-1-carboxylic acid
- IUPAC
- 3-(4-methoxyphenyl)adamantane-1-carboxylic acid
- English name
- 3-(4-Methoxyphenyl)adamantane-1-carboxylic acid
- Molecular formula
- C18H22O3
- Molecular weight
- 286.37
Names & synonyms
3-(4-methoxyphenyl)adamantane-1-carboxylic acid56531-56-7tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid, 3-(4-methoxyphenyl)-3-(4-methoxyphenyl)adamantanecarboxylic acidSCHEMBL12936217ALBB-026188SBB007497STK664164AKOS003390231AKOS016347427CCG-353727NCGC00329485-01
Show more names
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(4-methoxyphenyl)-
LS-08886ST4131896EN300-14685G49603AB01323378-023-(4-METHOXYPHENYL)ADAMANTANE-1-CARBOXYLICACIDZ1044425643-(4-methoxyphenyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid
Database identifiers
- CAS
56531-56-7- PubChem CID
- 5200415
- EC Number
- 127-493-6
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 422
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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