4-((4-Isothiocyanatophenyl)azo)-N,N-dimethylaniline

HCID 82084

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Basic information

CAS: 7612-98-8
Standard SMILES: CN(C)c1ccc(N=Nc2ccc(N=C=S)cc2)cc1
InChIKey: OSWZKAVBSQAVFI-UHFFFAOYSA-N
Molecular formula: C15H14N4S
Average molar mass: 282.4 g/mol
Monoisotopic mass: 282.09391745

Overview

See also: 4-(Dimethylamino) azobenzyl-4-isothiocyanate (annotation moved to) ... View More ...

Names & identifiers

Preferred name: 4-((4-Isothiocyanatophenyl)azo)-N,N-dimethylaniline
IUPAC: 4-[(4-isothiocyanatophenyl)diazenyl]-N,N-dimethylaniline
English name: 4-(N,N-Dimethylamino)azobenzene-4'-isothiocyanate
Molecular formula: C15H14N4S
Molecular weight: 282.36

Names & synonyms

4-((4-Isothiocyanatophenyl)azo)-N,N-dimethylaniline4-[(4-isothiocyanatophenyl)azo]-N,N-dimethylanilineRefChem:509509231-521-37612-98-8DABITC4-(N,N-Dimethylamino)azobenzene-4'-isothiocyanate4-(4-Isothiocyanatophenylazo)-N,N-dimethylanilineMFCD000048124-((4-Isothiocyanatophenyl)diazenyl)-N,N-dimethylaniline4-(Dimethylamino)azobenzene 4'-Isothiocyanate4-[(4-isothiocyanatophenyl)diazenyl]-N,N-dimethylaniline

Show more names

4-((4-ISOTHIOCYANATOPHENYL)AZO)-N N- &4-DIMETHYLAMINOAZOBENZENE 4'-ISOTHIOCYANATE4-(Dimethylamino)-4'-isothiocyanatoazobenzene4-N,N-DIMETHYLAMINOAZOBENZENE-4-ISOTHIOCYANATE4-(N,N-Dimethylamino)azobenzene-4'-isothiocyateN,N-Dimethyl-4'-isothiocyanatoazobenzene-4-amine4-(Dimethylamino)azobenzene 4'-Isothiocyanate >

4-Dimethylaminoazobenzene-4'-isothiocyanate4-(N,N-DIMETHYLAMINO)AZOBENZENE-4-ISOTHIOCYANATE(E)-4-((4-isothiocyanatophenyl)diazenyl)-N,N-dimethylanilineEINECS 231-521-34-(Dimethylamino)azobenzene-4'-isothiocyanate4-(N,N-Dimethylaminoazobenzene)-4'-isothiocyanateSCHEMBL671704orb2567223

Database identifiers

CAS: 7612-98-8
PubChem CID: 82084
DTXSID: DTXSID201039777
EC Number: 231-521-3
Nikkaji: J208.389B

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 72.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 360

Physicochemical properties

Melting point: 167 · 167-171 °C(lit.)
Boiling point: 466.2 · 466.2±30.0 °C(Predicted)
Density: 1.2493 · 1.2493 (rough estimate)
refractive index: 1.57 · 1.5700 (estimate)
storage temp.: room temp
solubility: 20 mg/mL, · dioxane: 20 mg/mL, clear, red
pka: 3.28 · 3.28±0.10(Predicted)
form: powder to crystal
color: Orange to Brown
Sensitive: Moisture Sensitive
BRN: 752568 · 752568
Major Application: diagnostic assay manufacturinghematologyhistology
InChI: 1S/C15H14N4S/c1-19(2)15-9-7-14(8-10-15)18-17-13-5-3-12(4-6-13)16-11-20/h3-10H,1-2H3/b18-17+
InChIKey: OSWZKAVBSQAVFI-ISLYRVAYSA-N
SMILES: CN(C)c1ccc(cc1)\N=N\c2ccc(cc2)N=C=S
CAS DataBase Reference: 7612 · 7612-98-8(CAS DataBase Reference)
UNSPSC Code: 12171500 · 12171500
NACRES: 47 · NA.47
Symbol(GHS): 8 · GHS08
Signal word: Danger
Hazard statements: 317 · H317-H334
Precautionary statements: 261 · P261-P280-P342+P311
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 42 · 42
Safety Statements: 22 · 22-24/25
RIDADR: 3234 · 3234
WGK Germany: 3 · 3
RTECS: 9125000 · NX9125000
F: 10 · 10-21
HazardClass: IRRITANT
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Resp. Sens. 1Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.