4-Methoxybenzene-1,2-diamine dihydrochloride

HCID 3085161

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Basic information

CAS: 59548-39-9
Standard SMILES: COc1ccc(N)c(N)c1.Cl.Cl
InChIKey: SXCHMHOBHJOXGC-UHFFFAOYSA-N
Molecular formula: C7H12Cl2N2O
Average molar mass: 211.09 g/mol
Monoisotopic mass: 210.03266836

Names & identifiers

Preferred name: 4-Methoxybenzene-1,2-diamine dihydrochloride
IUPAC: 4-methoxybenzene-1,2-diamine;dihydrochloride
English name: 4-Methoxy-o-phenylenediamine dihydrochloride
Molecular formula: C7H12Cl2N2O
Molecular weight: 211.09

Names & synonyms

59548-39-94-Methoxybenzene-1,2-diamine dihydrochlorideEINECS 261-801-01,2-Benzenediamine, 4-methoxy-, dihydrochlorideDTXSID80208229NSC 62971RefChem:99622DTXCID50130720261-801-04-Methoxy-o-phenylenediamine dihydrochloride3,4-Diaminoanisole dihydrochlorideMFCD00052003

Show more names

3,4-DIAMINANISOLEHCL4-Methoxy-2-amino-aniline HCl3,4-DIAMINANISOLE HYDROCHORIDE4-Methoxy-o-phenylenediamine2HClOmeprazole Impurity 22(Dihydrochloride)4-Methoxy-1,2-benzenediamine hydrochloride3,4-DiaMinoanisole dihydrochloride, 98% 1GR

4-methoxybenzene-1,2-diamine;dihydrochlorideAKOS0159196464-Methoxy-1,2-benzenediamine dihydrochloride4-Methoxy-1,2-diaminobenzene dihydrochloride4-methoxy-1,2-phenylenediamine dihydrochloride4-methoxy-l,2-phenylene diamine dihydrochloride[2-amino-4-(methyloxy)phenyl]amine dihydrochloride4-methoxy-o-phenylenediamine bis-hydrochloride salt

Database identifiers

CAS: 59548-39-9
PubChem CID: 3085161
DTXSID: DTXSID80208229
UNII: 37S4GDY7FJ
EC Number: 261-801-0

Properties

Computed structural properties

Topological polar surface area: 61.3 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 108

Physicochemical properties

Melting point: 206 · 206-209 °C (dec.)(lit.)
storage temp.: 2 · 2-8°C
color: Pink
Appearance: Light brown to white Solid
Water Solubility: Soluble in water.
Sensitive: Hygroscopic
BRN: 3699636 · 3699636
InChI: 1S/C7H10N2O.2ClH/c1-10-5-2-3-6(8)7(9)4-5;;/h2-4H,8-9H2,1H3;2*1H
InChIKey: SXCHMHOBHJOXGC-UHFFFAOYSA-N
SMILES: Cl.Cl.COc1ccc(N)c(N)c1
CAS DataBase Reference: 59548 · 59548-39-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
F: 3 · 3-10
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29222900 · 29222900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (13.3%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (13.3%)

Safety data

F: 3-10
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 29222900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1(b)
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Methoxy-o-phenylenediamine is widely used as an intermediate in organic synthesis and pharmaceuticals. It is an important precursor for the synthesis of other heterocyclic compounds. It is used in the determination of glyoxal, methylglyoxal, and diacetyl in urine using 4-methoxy-o-phenylenediamine as derivatizing reagent by High-performance liquid chromatography (HPLC).