3-(4-Methylphenyl)adamantane-1-carboxylic acid
Basic information
- CAS
56531-69-2- Standard SMILES
Cc1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1- InChIKey
UWPMIBVQZDSYNA-UHFFFAOYSA-N- Molecular formula
- C18H22O2
- Average molar mass
- 270.4 g/mol
- Monoisotopic mass
- 270.16197994
Names & identifiers
- Preferred name
- 3-(4-Methylphenyl)adamantane-1-carboxylic acid
- IUPAC
- 3-(4-methylphenyl)adamantane-1-carboxylic acid
- English name
- 1-(p-tolyl)-3-adamantanecarboxylicaci
- Molecular formula
- C18H22O2
- Molecular weight
- 270.37
Names & synonyms
56531-69-23-(4-methylphenyl)adamantane-1-carboxylic acidDTXSID10971979RefChem:1066902DTXCID2013994703-(p-Tolyl)adamantane-1-carboxylic acid1-(p-Tolyl)-3-adamantanecarboxylic acidMFCD00267983tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid, 3-(4-methylphenyl)-BRN 23852883-ADAMANTANECARBOXYLIC ACID, 1-(p-TOLYL)-3-(p-Tolyl)adamantane-1-carboxylicacid
Show more names
1-(p-tolyl)-3-adamantanecarboxylicaci3-(2-methylphenyl)-1-adamantanecarboxylic acid3-(4-methylphenyl)-1-adamantanecarboxylic acidtricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid, 3-(4-methyTricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(4-methylphenyl)-
CBMicro_009223Cambridge id 5142922Oprea1_753348SCHEMBL417886(1s,3r,5R,7S)-3-(p-tolyl)adamantane-1-carboxylic acidALBB-013841SMSF0003736AKOS000121970
Database identifiers
- CAS
56531-69-2- PubChem CID
- 41912
- DTXSID
DTXSID10971979
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Boiling point
- 424.288 · 424.288±24.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- 2 · 2-8°C
- pka
- 4.754 · 4.754±0.40(predicted)
- EWG's Food Scores
- 1 · 1
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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