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21928-50-7 molecular structure
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4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

ChemBase ID: 144634
Molecular Formular: C12H13ClF3NO
Molecular Mass: 279.6859296
Monoisotopic Mass: 279.06377638
SMILES and InChIs

SMILES:
c1cc(c(cc1C1(CCNCC1)O)C(F)(F)F)Cl
Canonical SMILES:
Clc1ccc(cc1C(F)(F)F)C1(O)CCNCC1
InChI:
InChI=1S/C12H13ClF3NO/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)3-5-17-6-4-11/h1-2,7,17-18H,3-6H2
InChIKey:
RALRVIPTUXSBPO-UHFFFAOYSA-N

Cite this record

CBID:144634 http://www.chembase.cn/molecule-144634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
IUPAC Traditional name
4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
Synonyms
4-(4-Chloro-3-(trifluoromethyl)phenyl)-4-piperidinol
4-(4-氯-3-(三氟甲基)苯基)-4-哌啶醇
CAS Number
21928-50-7
EC Number
244-665-7
MDL Number
MFCD00066999
PubChem SID
162238846
24879586
PubChem CID
89107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
556823 external link Add to cart Please log in.
Data Source Data ID
PubChem 89107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.9050865  H Acceptors
H Donor LogD (pH = 5.5) -0.89704204 
LogD (pH = 7.4) 0.29271796  Log P 2.255316 
Molar Refractivity 63.6984 cm3 Polarizability 24.011465 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-141 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H13ClF3NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556823 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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