Alpha-(trichloromethyl)-4-pyridineethanol
Basic information
- CAS
10129-56-3- Standard SMILES
OC(Cc1ccncc1)C(Cl)(Cl)Cl- InChIKey
NGTDJJKTGRNNAU-UHFFFAOYSA-N- Molecular formula
- C8H8Cl3NO
- Average molar mass
- 240.5 g/mol
- Monoisotopic mass
- 238.967147
Overview
1,1,1-trichloro-3-pyridin-4-yl-2-propanol is a member of pyridines.
Names & identifiers
- Preferred name
- Alpha-(trichloromethyl)-4-pyridineethanol
- IUPAC
- 1,1,1-trichloro-3-pyridin-4-ylpropan-2-ol
- English name
- alpha-(Trichloromethyl)-4-pyridineethanol
- Molecular formula
- C8H8Cl3NO
- Molecular weight
- 240.51
Names & synonyms
alpha-(Trichloromethyl)-4-pyridineethanolPETCM cpdRefChem:172116PETCM10129-56-31,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol1,1,1-trichloro-3-pyridin-4-ylpropan-2-ol4-Pyridineethanol, alpha-(trichloromethyl)-NSC136991-(trichloromethyl)-2-(4-pyridine)ethanol1,1,1-trichloro-3-(4-pyridyl)propan-2-olCambridge id 5156091
Show more names
APOPTOSIS ACTIVATOR Iα-(Trichloromethyl)-4-pyridineethanola-(Trichloromethyl)-4-pyridineethanol4-Pyridineethanol, α-(trichloromethyl)-1-(4-PYRIDYL)-2-HYDROXY-3,3,3-TRICHLOROPROPANEα-(Trichloromethyl)-4-pyridineethanol, 1-(4-Pyridyl)-2-hydroxy-3,3,3-trichloropropane
GTPL5242orb1708900SCHEMBL4017513CHEMBL5308488CHEBI:91963DTXSID00279678HMS3268C16HMS3412F10
Database identifiers
- CAS
10129-56-3- PubChem CID
- 224859
- DTXSID
DTXSID00279678- ChEMBL
CHEMBL5308488- ChEBI
CHEBI:91963- EC Number
- 634-432-1
- Nikkaji
- J1.869.789K
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 33.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Boiling point
- 342.2 · 342.2±37.0 °C(Predicted)
- Density
- 1.465 · 1.465±0.06 g/cm3(Predicted)
- storage temp.
- Store at RT
- solubility
- 22 mg/mL, · DMSO: 22 mg/mL, soluble
- form
- solid
- pka
- 12.07 · 12.07±0.20(Predicted)
- color
- Light yellow to light brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 36 · 36
- WGK Germany
- 3 · 3
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesPETCM is a caspace-3 activator in cell extracts.
Additional notes
DefinitionChEBI: 1,1,1-trichloro-3-pyridin-4-yl-2-propanol is a member of pyridines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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