4,5-Dimethyl-1,2-phenylenediamine

HCID 76635
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Basic information

CAS
3171-45-7
Standard SMILES
Cc1cc(N)c(N)cc1C
InChIKey
XSZYBMMYQCYIPC-UHFFFAOYSA-N
Molecular formula
C8H12N2
Average molar mass
136.19 g/mol
Monoisotopic mass
136.10004838

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name
4,5-Dimethyl-1,2-phenylenediamine
IUPAC
4,5-dimethylbenzene-1,2-diamine
English name
4,6-Dimethyl-1,2-phenylenediamine
Molecular formula
C8H12N2
Molecular weight
136.19

Names & synonyms

3171-45-74,5-dimethylbenzene-1,2-diamine4,5-Dimethyl-1,2-phenylenediamine4,5-Dimethyl-o-phenylenediamine1,2-Benzenediamine, 4,5-dimethyl-1OJ9D3R6NHDTXSID1062885NSC-12978DIMPDA4,5-DM-o-PDARefChem:96523DTXCID6038407
Show more names
4,5-Dimethyl-ortho-phenylenediamine4,5-DimethyL4-flouro-2-nitro anilineMethylcobalamin Impurity 12-AMINO-4,5-DIMETHYLANILINE4,5-Dimethyl-2-amino-aniline
221-635-14,5-Diamino-o-xylene1,2-diamino-4,5-dimethylbenzene4,5-Dimethyl-1,2-benzenediamineMFCD00007729o-Xylene-4,5-diamine1,2-Dimethyl-4,5-diaminobenzene4,5-Dimethyl-benzene-1,2-diamine

Database identifiers

CAS
3171-45-7
PubChem CID
76635
DTXSID
DTXSID1062885
ChEMBL
CHEMBL1229654
UNII
1OJ9D3R6NH
EC Number
221-635-1
Nikkaji
J80.656K

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
52 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
10

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Amines, Aromatic
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point
127 · 127-129 °C (lit.)
Boiling point
279.6 · 279.6±35.0 °C(Predicted)
Density
1.076 · 1.076±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
5.02 · 5.02±0.10(Predicted)
form
Crystalline Mass, Crystals or Chunks

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1,2-Benzenediamine, 4,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See o-Phenylenediamine.
Hazard Classes and CategoriesAcute Tox. 4 (10.9%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
ridadr
2811
hs_code
29212900
risk_code
36/37/38-36

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,2-Benzenediamine, 4,5-dimethyl-: ACTIVE

Applications

Uses4, 5-dimethyl-o-phenylenediamine used in the determination of aromatic aldehydes by high performance liquid chromatography after precolumn fluorescent derivatization. For the determination of vanillin.

UsesEmployed in the preparation of transition metal complexes1 and quinoxalinones.2

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
上海策嵘生物科技有限公司[email protected]
苏州启航生物科技有限公司18151111370 · [email protected]

Related reactions

68 records
New reaction record

Compound notes

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