7-[2-[2-[(Aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid

HCID 94656CAS 35642-64-9
Substructure searchFind similar structures

Basic information

Standard SMILES
NC(=O)Nc1cc(Nc2nc(N)nc(Cl)n2)ccc1N=Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIKey
GFPPLTJOYVDEIS-UHFFFAOYSA-N
Molecular formula
C20H16ClN9O10S3
Average molar mass
674 g/mol
Monoisotopic mass
672.98707839

Names & identifiers

Preferred name
7-[2-[2-[(Aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid
IUPAC
7-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
English name
Reactive Orange 12
Molecular formula
C20H16ClN9O10S3
Molecular weight
674.04

Names & synonyms

35642-64-97-[2-[2-[(Aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid7-(2-(2-((Aminocarbonyl)amino)-4-((4-amino-6-chloro-1,3,5-triazin-2-yl)amino)phenyl)diazenyl)-1,3,6-naphthalenetrisulfonic acidRefChem:310068EINECS 252-652-27-[(e)-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazenyl]naphthalene-1,3,6-trisulfonic acid7-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acidC.I.Reactive Orange 127-({4-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazenyl)naphthalene-1,3,6-trisulfonic acid7-((2-((Aminocarbonyl)amino)-4-((4-amino-6-chloro-1,3,5-triazin-2-yl)amino)phenyl)azo)naphthalene-1,3,6-trisulphonic acidSCHEMBL3653222SCHEMBL4167795
Show more names
C.I.Reactive Orange 12:C.I.132487-[4-[(4-Amino-6-chloro-1,3,5-triazine-2-yl)amino]-2-(aminocarbonylamino)phenylazo]naphthalene-1,3,6-trisulfonic acid7-[[2-[(Aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]-1,3,6-naphthalenetrisulfonic acid7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid1,3,6-Naphthalenetrisulfonic acid, 7-[2-[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-
SCHEMBL29637596DTXSID70867869GFPPLTJOYVDEIS-UHFFFAOYSA-NFR41433NS00089269

Database identifiers

CAS
35642-64-9
PubChem CID
94656
DTXSID
DTXSID70867869
EC Number
252-652-2
Nikkaji
J260.659C

Properties

Computed structural properties

XLogP
0.3
Topological polar surface area
345 Ų
Hydrogen bond donors
7
Hydrogen bond acceptors
17
Rotatable bonds
8
Heavy atoms
43

Physicochemical properties

Density
2.07 · 2.07±0.1 g/cm3(Predicted)
vapor pressure
0 Pa · 0Pa at 25℃
pka
-1.1 · -1.10±0.40(Predicted)
Water Solubility
1000 g/L · 1000g/L at 25℃
LogP
-0.66 at · -0.66 at 25℃
REACH Registrations
Inactive

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 83.3% (5 of 6) of all reports.

Warning

H317 (16.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]-

REACH registered substance: 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid (EC: 252-652-2)

Other Safety InformationIMAP assessments - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]-: Human health tier I assessment
Hazard Classes and CategoriesSkin Sens. 1 (16.7%)

Safety data

REACH Registrations
Inactive

Chemistry & industry

Preparation methods

Preparation7-Aminonaphthalene-1,3,5-trisulfonic acid diazo, and N-(3-aminophenyl)acetamide coupling, and 2,4,6-Trichloro-1,3,5-triazine condensation, and then four and salting-out.

Suppliers2 total

Alfa Chemistry+1-5166625404 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]

Related reactions

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