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Home> Encyclopedia > Hot Product Listed 1   > 1H-Pyrazole-3-carboxylicacid,4-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl...
12225-86-4 structure

1H-Pyrazole-3-carboxylicacid,4-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-

Iupac Name:4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CAS No.:12225-86-4
EINECS(EC#): 235-432-0
Molecular Weight:631.372
Molecular Formula:C19H12Cl2N8O9S2 (isomer)
Names and Identifiers
Synonyms

1H-Pyrazole-3-carboxylic acid, 4-[[4-[(4, 6-dichloro-1, 3, 5-triazin-2-yl)amino]-2-sulfophenyl]azo]-4, 5-dihydro-5-oxo-1-(4-sulfophenyl) 1h-pyrazole-3-carboxylic acid, 4-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4- 1H-Pyrazole-3-carboxylicacid,4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]azo]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-(9CI) 225r864 4-((4-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-2-sulphophenyl)azo)-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1h-pyrazole-3-carboxylic acid 4-[(e)-{4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl}diazenyl]-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1h-pyrazole-3-carboxylic acid 4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4h-pyrazole-3-carboxylic acid 4-[[4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-2-sulphophenyl]azo]-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid AC1L3FBX AC1Q3PT0 Acticrom Yellow F4R AKOS024319588 C.I. Reactive Orange 14 C.I. Reactive Orange 14 (8CI) Chemictive Yellow 4R einecs 235-432-0 Goldazol Yellow 4RC Jakofix Brilliant Yellow C-4R MCULE-9071591075 mikacion yellow 4rs Mikacion Yellow4RS MOLPORT-003-894-982 Monaryl Yellow M4R Polkative Yellow PX-4R Procion Yellow M 4R Procion Yellow M 4RS Reactive Brilliant Yellow X-4R reactive orange 14 Reactive orange 14 (C.I. 19138) reactive orange 14 practical grade REACTIVEORANGENO14 SCHEMBL10054925 Triaction Yellow C-4R.

Inchi
InChI=1S/C19H12Cl2N8O9S2/c20-17-23-18(21)25-19(24-17)22-8-1-6-11(12(7-8)40(36,37)38)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)
InChkey
IHRFTCGTRALYFG-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O
Properties
Density
2.01
Boiling Point
°Cat760mmHg
Refractive Index
1.836
Flash Point
°C
Safety and Handling
Specification

The Reactive Orange 14 with the CAS number 12225-86-4 is also called 1H-Pyrazole-3-carboxylicacid,4-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-. The IUPAC name is 4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid. Its molecular formula is C19H12Cl2N8O9S2. The EINECS registry number?is 235-432-0.

The properties of the Reactive Orange 14 are: (1)ACD/LogP: -0.97; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -6.72; (4)ACD/LogD (pH 7.4): -6.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 17; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 229.1??2; (13)Index of Refraction: 1.836; (14)Molar Refractivity: 138.21 cm3; (15)Molar Volume: 313 cm3; (16)Polarizability: 54.79×10-24cm3; (17)Surface Tension: 99.8 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(nc(Cl)n1)Nc4ccc(/N=N/C3C(=N/N(c2ccc(cc2)S(=O)(=O)O)C3=O)\C(=O)O)c(c4)S(=O)(=O)O
(2)InChI: InChI=1/C19H12Cl2N8O9S2/c20-17-23-18(21)25-19(24-17)22-8-1-6-11(12(7-8)40(36,37)38)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)/b27-26+
(3)InChIKey: IHRFTCGTRALYFG-CYYJNZCTBE

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:631.372g/mol
  • Molecular Formula:C19H12Cl2N8O9S2
  • Compound Is Canonicalized:True
  • Exact Mass:629.955
  • Monoisotopic Mass:629.955
  • Complexity:1240
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:271A^2
  • Heavy Atom Count:40
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7/ABmAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAAB0AAAHgYYCAAACCjB0AQx2YbIEoKq ASXyfHTSBEkhAoAbiB2wZIiIaDrAmZGUYAxunALIyCc3AAAAAASAACAAAQAACQAAQAACAAAAAAAA AA==
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