CAS 221180-20-3|CAS 222180-20-3|3-(4-formylphenyl)benzoic acid|4'-Formyl[1,1'-biphenyl]-3-carboxylic acid|3-(4-formylphenyl)benzoic acid|4'-formyl(1,1'-biphenyl)-3-carboxylic acid|4′-Formylbiphenyl...

General Information

Structure

Molecular Formula

C₁₄H₁₀O₃

Molecular Mass

226.2274

Exact Mass

226.06299418

Charge

InChI

InChI=1S/C14H10O3/c15-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)14(16)17/h1-9H,(H,16,17)

InChIKey

PLPKINAPTMTZJU-UHFFFAOYSA-N

Canonic Smiles

O=Cc1ccc(cc1)c1cccc(c1)C(=O)O

Isomeric Smiles

O=Cc1ccc(cc1)c1cc(ccc1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.998126

H Acceptors

H Donor

LogD (pH = 5.5)

1.4792753

LogD (pH = 7.4)

-0.16958746

Log P

2.9905565

Molar Refractivity

65.0344

Polarizability

25.498627

Polar Surface Area

54.37

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

3-(4-formylphenyl)benzoic acid

Synonyms

4'-Formyl[1,1'-biphenyl]-3-carboxylic acid4'-formyl(1,1'-biphenyl)-3-carboxylic acid4′-Formylbiphenyl-3-carboxylic acid4'-甲酰基联苯-3-羧酸3-(4-Formylphenyl)benzoic acid4′-甲酰-[1,1′-联苯基]-3-羧酸4′-Formyl-[1,1′-biphenyl]-3-carboxylic acid4'-Formyl-biphenyl-3-carboxylic acid

IUPAC Traditional name

3-(4-formylphenyl)benzoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD03426484

CAS Number

221180-20-3222180-20-3

PubChem CID

2794723

PubChem SID

16207831224883463