CAS 83857-96-9|2-Butyl-5-chloro-1H-imidazole-4-carbaldehyde|2-butyl-5-chloro-1H-imidazole-4-carbaldehyde|2-butyl-5-chloro-1H-imidazole-4-carbaldehyde|2-butyl-4-chloro-1H-imidazole-5-carbaldehyde|2-b...

General Information

Structure

Molecular Formula

C₈H₁₁ClN₂O

Molecular Mass

186.63874

Exact Mass

186.05599066

Charge

InChI

InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)

InChIKey

JLVIHQCWASNXCK-UHFFFAOYSA-N

Canonic Smiles

CCCCc1nc(c([nH]1)Cl)C=O

Isomeric Smiles

c1(c([nH]c(n1)CCCC)Cl)C=O

Calculated Properties

JChem

Acid pKa

9.427402

H Acceptors

H Donor

LogD (pH = 5.5)

2.02147

LogD (pH = 7.4)

2.0206456

Log P

2.024239

Molar Refractivity

49.61

Polarizability

18.330015

Polar Surface Area

45.75

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-butyl-5-chloro-1H-imidazole-4-carbaldehyde 2-butyl-4-chloro-1H-imidazole-5-carbaldehyde

Synonyms

2-Butyl-5-chloro-1H-imidazole-4-carbaldehyde2-Butyl-4-chloro-5-formylimidazole2-(But-1-yl)-5-chloro-1H-imidazole-4-carboxaldehyde 97%2-(But-1-yl)-5-chloro-4-formyl-1H-imidazole2-Butyl-4-chloro-5-formylimidazole2-丁基-5-氯-1H-咪唑-4-甲醛2-Butyl-5-chloro-1H-imidazole-4-carboxaldehyde2-丁基-4-氯-5-甲酰基咪唑2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde2-Butyl-5-chloro-1H-imidazole-4-carboxaldehyde2-Butyl-4-chloroimidazole-5-carboxaldehyde2-Butyl-5-formyl-4-chloroimidazole

IUPAC Traditional name

2-butyl-5-chloro-1H-imidazole-4-carbaldehyde 2-butyl-5-chloro-3H-imidazole-4-carbaldehyde

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

MDL Number