CAS 496-72-0|4-methylbenzene-1,2-diamine|3,4-Diaminotoluene|3,4-diaminotoluene|4-Methyl-o-phenylenediamine|4-Methylbenzene-1,2-diamine|4-methylbenzene-1,2-diamine|甲苯-3,4-二胺|3,4-Diaminotoluene|4-...

General Information

Structure

Molecular Formula

C₇H₁₀N₂

Molecular Mass

122.1677

Exact Mass

122.08439833

Charge

InChI

InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

InChIKey

DGRGLKZMKWPMOH-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(c(c1)N)N

Isomeric Smiles

c1(cc(c(cc1)N)N)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.7098325

LogD (pH = 7.4)

0.8270925

Log P

0.8288153

Molar Refractivity

40.5

Polarizability

14.380757

Polar Surface Area

52.04

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

4-methylbenzene-1,2-diamine

Synonyms

3,4-Diaminotoluene4-Methyl-o-phenylenediamine4-Methylbenzene-1,2-diamine4-methylbenzene-1,2-diamine甲苯-3,4-二胺3,4-Diaminotoluene4-甲基邻苯二胺3,4-Toluenediamine3,4-二氨基甲苯4-Methyl-o-phenylenediamine2-amino-4-methylphenylamine4-甲基邻苯二胺2-Amino-5-methylaniline4-Methyl-1,2-benzenediamineNSC 1495Toluene-3,4-diamine2-Amino-4-methylaniline4-Methyl-1,2-phenylenediamine4-Methyl-1,2-diaminobenzene4-Methyl-2-aminoaniline1,2-Diamino-4-methylbenzene

IUPAC Traditional name

3,4-diaminotoluene

Names and Identifiers

Registration numbers

CAS Number

496-72-0

Beilstein Number

507965

EC Number

207-826-2

PubChem SID

2486074616203537524893698