Basic information
- CAS
109010-42-6- Standard SMILES
O=C(O)C1C2CCc3ccccc3C21- InChIKey
KZUMNNCSWYNQBY-UHFFFAOYSA-N- Molecular formula
- C12H12O2
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.08372962
Names & identifiers
- Preferred name
- 1a,2,3,7b-Tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
- IUPAC
- 1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
- English name
- (1S,1aS,7bR)-1H,1aH,2H,3H,7bH-cyclopropa[a]naphthalene-1-carboxylic acid
- Molecular formula
- C12H12O2
- Molecular weight
- 188.22
Names & synonyms
109010-42-61a,2,3,7b-Tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid1H,1AH,2H,3H,7BH-CYCLOPROPA[A]NAPHTHALENE-1-CARBOXYLIC ACIDSCHEMBL1478178DTXSID506295031a,2,3,7b-Tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylicacid(1S,1aS,7bR)-1H,1aH,2H,3H,7bH-cyclopropa[a]naphthalene-1-carboxylic acid1H-Cyclopropa[a]naphthalene-1-carboxylic acid, 1a,2,3,7b-tetrahydro-
Database identifiers
- CAS
109010-42-6- PubChem CID
- 23001092
- DTXSID
DTXSID50629503
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Melting point
- 161 · 161-162 °C(Solv: methanol (67-56-1); cyclohexane (110-82-7))
- Boiling point
- 364.2 · 364.2±21.0 °C(Predicted)
- Density
- 1.278 · 1.278±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.73 · 4.73±0.20(Predicted)
Chemistry & industry
Suppliers1 total
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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