CAS 112811-65-1|CAS 112811-65-5|CAS 11281-65-5|3-Methoxy-2,4,5-trifluorobenzoic acid 98%|2,4,5-trifluoro-3-methoxybenzoic acid|2,4,5-trifluoro-3-methoxybenzoic acid|2,4,5-Trifluoro-3-methoxybenzoic ...

General Information

Structure

Molecular Formula

C₈H₅F₃O₃

Molecular Mass

206.1187096

Exact Mass

206.01907868

Charge

InChI

InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)

InChIKey

YVJHZWWMKFQKDC-UHFFFAOYSA-N

Canonic Smiles

COc1c(F)c(cc(c1F)F)C(=O)O

Isomeric Smiles

c1(c(cc(c(c1OC)F)C(=O)O)F)F

Calculated Properties

JChem

Acid pKa

2.923731

H Acceptors

H Donor

LogD (pH = 5.5)

-0.6302944

LogD (pH = 7.4)

-1.5817115

Log P

1.9012632

Molar Refractivity

40.4266

Polarizability

14.746565

Polar Surface Area

46.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

2,4,5-trifluoro-3-methoxybenzoic acid

Synonyms

3-Methoxy-2,4,5-trifluorobenzoic acid 98%2,4,5-Trifluoro-3-methoxybenzoic acid2,4,5-三氟-3-甲氧基苯甲酸2,4,5-Trifluoro-3-methoxybenzoic acid3-Methoxy-2,4,5-trifluorobenzoic acid3-Methoxy-2,4,5-trifluorobenzoic acid3-甲氧基-2,4,5-三氟苯甲酸

IUPAC name

2,4,5-trifluoro-3-methoxybenzoic acid

Names and Identifiers

Registration numbers

PubChem SID

24874446160971423

CAS Number

112811-65-1112811-65-511281-65-5

MDL Number

MFCD00153201

PubChem CID

2733970