CAS 32707-89-4|[3,5-bis(trifluoromethyl)phenyl]methanol|[3,5-bis(trifluoromethyl)phenyl]methanol|[3,5-di(trifluoromethyl)phenyl]methanol|3,5-Bis(trifluoromethyl)benzyl alcohol|3,5-Bis(trifluoromethy...

General Information

Structure

Molecular Formula

C₉H₆F₆O

Molecular Mass

244.1337592

Exact Mass

244.03228413

Charge

InChI

InChI=1S/C9H6F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3,16H,4H2

InChIKey

BJTWPJOGDWRYDD-UHFFFAOYSA-N

Canonic Smiles

OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

Isomeric Smiles

c1(cc(cc(c1)CO)C(F)(F)F)C(F)(F)F

Calculated Properties

JChem

Acid pKa

14.79082

H Acceptors

H Donor

LogD (pH = 5.5)

2.961593

LogD (pH = 7.4)

2.961593

Log P

2.961593

Molar Refractivity

44.8213

Polarizability

15.672723

Polar Surface Area

20.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

[3,5-bis(trifluoromethyl)phenyl]methanol

IUPAC Traditional name

[3,5-bis(trifluoromethyl)phenyl]methanol

Synonyms

[3,5-di(trifluoromethyl)phenyl]methanol3,5-Bis(trifluoromethyl)benzyl alcohol3,5-Bis(trifluoromethyl)benzyl alcohol 98%3,5-Bis(trifluoromethyl)benzyl alcohol3,5-双(三氟甲基)苄醇3,5-Ditrifluoromethylbenzyl alcohol(3,5-Bis(trifluoromethyl)phenyl)methanol3,5-二(三氟甲基)苯甲醇

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

MDL Number