Basic information
- CAS
5684-90-2- Standard SMILES
OCC1(CO)COC(C(Cl)(Cl)Cl)OC1- InChIKey
QMSJBEPHXPSJPT-UHFFFAOYSA-N- Molecular formula
- C7H11Cl3O4
- Average molar mass
- 265.5 g/mol
- Monoisotopic mass
- 263.972292
Overview
Penthrichloral is a small molecule drug. Penthrichloral has a monoisotopic molecular weight of 263.97 Da.
Names & identifiers
- Preferred name
- Penthrichloral
- IUPAC
- [5-(hydroxymethyl)-2-(trichloromethyl)-1,3-dioxan-5-yl]methanol
- English name
- penthrichloral
- Molecular formula
- C7H11Cl3O4
- Molecular weight
- 265.52
Names & synonyms
PenthrichloralPentricloral5684-90-2[5-(hydroxymethyl)-2-(trichloromethyl)-1,3-dioxan-5-yl]methanolDTXSID7046251ADN850L91INCGC00160598-015,5-Di(hydroxymethyl)-2-trichloromethyl-1,3-dioxanPentrichloralumPenthrichloralumPentricloral [INN-Spanish]UNII-ADN850L91I
Show more names
2-Trichloromethyl-1,3-dioxane-5,5-dimethanol2-(Trichloromethyl)-1,3-dioxane-5,5-bismethanol1,3-Dioxane-5,5-dimethanol, 2-(trichloromethyl)-
Penthrichloralum [INN-Latin]Penthrichloral [INN:BAN:DCF]EINECS 227-151-7PENTHRICHLORAL [INN]orb2815287SCHEMBL2107812CHEMBL2103943DTXCID5026251
Database identifiers
- CAS
5684-90-2- PubChem CID
- 71839
- DTXSID
DTXSID7046251- ChEMBL
CHEMBL2103943- UNII
- ADN850L91I
- EC Number
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Melting point
- 186 · 186-187 °C
- Boiling point
- 363.7 · 363.7±37.0 °C(Predicted)
- Density
- 1.517 · 1.517±0.06 g/cm3(Predicted)
- pka
- 14.27 · 14.27±0.10(Predicted)
- FDA UNII
- 850 L91I · ADN850L91I
Chemistry & industry
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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