CAS 3171-45-7|4,5-dimethylbenzene-1,2-diamine|4,5-Dimethyl-1,2-Phenylenediamine|4,5-dimethylbenzene-1,2-diamine|4,5-Dimethylphenylene-1,2-diamine|4,5-Dimethylbenzene-1,2-diamine 98+%|4,5-Diamino-o-x...

General Information

Structure

Molecular Formula

C₈H₁₂N₂

Molecular Mass

136.19428

Exact Mass

136.10004839

Charge

InChI

InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3

InChIKey

XSZYBMMYQCYIPC-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(N)c(cc1C)N

Isomeric Smiles

Cc1cc(N)c(N)cc1C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.1576024

LogD (pH = 7.4)

1.3393412

Log P

1.3422366

Molar Refractivity

45.5412

Polarizability

16.145996

Polar Surface Area

52.04

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.88

LOG S

-1.02

Solubility (Water)

1.31e+01 g/l

Data Source

Names and Identifiers

IUPAC name

4,5-dimethylbenzene-1,2-diamine

Synonyms

4,5-Dimethyl-1,2-Phenylenediamine4,5-Dimethylphenylene-1,2-diamine4,5-Dimethylbenzene-1,2-diamine 98+%4,5-Diamino-o-xylene4,5-二甲基邻苯二胺4,5-二甲基-1,2-苯二胺4,5-Dimethyl-1,2-phenylenediamine4,5-DIAMINO-1,2-DIMETHYLBENZENE2-amino-4,5-dimethylphenylamine4,5-Dimethylbenzene-1,2-diamine4,5-二甲基-o-苯二胺单水合物4,5-Dimethyl-1,2-phenylenediamine4,5-Dimethyl-o-phenylenediamine monohydrate

IUPAC Traditional name

4,5-dimethylbenzene-1,2-diamine

Names and Identifiers

Registration numbers

MDL Number

MFCD00007729

PubChem SID

4650528616096632524893538

CAS Number

3171-45-7

PubChem CID

76635