Home > Compound List > Compound details
1092352-38-9 molecular structure
click picture or here to close

{4-[3-(trifluoromethyl)pyridin-2-yl]phenyl}methanol

ChemBase ID: 44014
Molecular Formular: C13H10F3NO
Molecular Mass: 253.2198096
Monoisotopic Mass: 253.07144861
SMILES and InChIs

SMILES:
c1(ccc(cc1)CO)c1ncccc1C(F)(F)F
Canonical SMILES:
OCc1ccc(cc1)c1ncccc1C(F)(F)F
InChI:
InChI=1S/C13H10F3NO/c14-13(15,16)11-2-1-7-17-12(11)10-5-3-9(8-18)4-6-10/h1-7,18H,8H2
InChIKey:
NEVKXCCNRQIBDR-UHFFFAOYSA-N

Cite this record

CBID:44014 http://www.chembase.cn/molecule-44014.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[3-(trifluoromethyl)pyridin-2-yl]phenyl}methanol
IUPAC Traditional name
{4-[3-(trifluoromethyl)pyridin-2-yl]phenyl}methanol
Synonyms
{4-[3-(Trifluoromethyl)-2-pyridinyl]-phenyl}methanol
{4-[3-(trifluoromethyl)-2-pyridinyl]phenyl}methanol
4-[3-(Trifluoromethyl)pyridin-2-yl]benzyl alcohol
2-[4-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine
{4-[3-(Trifluoromethyl)pyridin-2-yl]phenyl}methanol
CAS Number
1092352-38-9
MDL Number
MFCD11501048
PubChem SID
162048777
PubChem CID
30772133

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.932949  H Acceptors
H Donor LogD (pH = 5.5) 2.891437 
LogD (pH = 7.4) 2.8990498  Log P 2.8991477 
Molar Refractivity 61.4549 cm3 Polarizability 23.807308 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.73  LOG S -3.38 
Polar Surface Area 33.12 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85 - 86 °C expand Show data source
85-86°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle