Basic information
- CAS
146333-15-5- Standard SMILES
O=P(O)(O)OC1CCCC(O)C1O- InChIKey
NBMXVMPPXJFUTI-UHFFFAOYSA-N- Molecular formula
- C6H13O6P
- Average molar mass
- 212.14 g/mol
- Monoisotopic mass
- 212.04497513
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1,2,3-Cyclohexanetriol-1-phosphate
- IUPAC
- (2,3-dihydroxycyclohexyl) dihydrogen phosphate
- English name
- 1,2,3-cyclohexanetriol-1-phosphate
- Molecular formula
- C6H13O6P
- Molecular weight
- 212.14
Names & synonyms
1-Phosphoryloxy-2,3-dihydroxycyclohexane146333-15-51,2,3-Cyclohexanetriol-1-phosphateRefChem:71387cis-1,2,3-Cyclohexanetriol-1-phosphateDTXSID209328142,3-Dihydroxycyclohexyl dihydrogen phosphate1,2,3-Cyclohexanetriol, 1-(dihydrogen phosphate), (1alha,2alpha,3alpha)-1,2,3-Cyclohexanetriol, 1-(dihydrogen phosphate), (1α,2α,3α)- (9CI)
Database identifiers
- CAS
146333-15-5- PubChem CID
- 126992
- DTXSID
DTXSID20932814
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- Boiling point
- 427.498 · 427.498±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.584 · 1.584±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.906 · 1.906±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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