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2000-43-3 molecular structure
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2,2,2-trichloro-1-phenylethan-1-ol

ChemBase ID: 264135
Molecular Formular: C8H7Cl3O
Molecular Mass: 225.49958
Monoisotopic Mass: 223.95624788
SMILES and InChIs

SMILES:
C(C(c1ccccc1)O)(Cl)(Cl)Cl
Canonical SMILES:
OC(C(Cl)(Cl)Cl)c1ccccc1
InChI:
InChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
InChIKey:
ABFRBTDJEKZSRM-UHFFFAOYSA-N

Cite this record

CBID:264135 http://www.chembase.cn/molecule-264135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trichloro-1-phenylethan-1-ol
IUPAC Traditional name
2,2,2-trichloro-1-phenylethanol
Synonyms
2,2,2-trichloro-1-phenylethan-1-ol
2,2,2-Trichloro-1-phenylethanol
Phenyl trichloromethyl carbinol
2,2,2-Trichloro-1-phenylethanol
2,2,2-三氯-1-苯基乙醇
CAS Number
2000-43-3
EC Number
217-887-7
MDL Number
MFCD00043571
Beilstein Number
510385
PubChem SID
164320045
PubChem CID
16150

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.809025  H Acceptors
H Donor LogD (pH = 5.5) 2.840819 
LogD (pH = 7.4) 2.8408022  Log P 2.8408191 
Molar Refractivity 52.4986 cm3 Polarizability 20.232803 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
93-96°C/0.8mm expand Show data source
Refractive Index
1.5690 expand Show data source
Hydrophobicity(logP)
3.192 expand Show data source
RTECS
DP1325000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H303 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P312 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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