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Home> Hot Product Listed 1   > 1H-Pyrazole-3-carboxylic acid,4-[[3,4-bis[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-4,5-dihydro-5-oxo-...
71751-41-2 structure

1H-Pyrazole-3-carboxylic acid,4-[[3,4-bis[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt

CAS No.:71751-41-2
Molecular Weight:873.07688
Molecular Formula:C19H18CLNOS (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChkey
RRZXIRBKKLTSOM-XPNPUAGNSA-N
Canonical Smiles
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
Isomers Smiles
CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H]
(/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@
H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C
Properties
Melting Point
150-155℃
Alpha
D +55.7 ±2° (c = 0.87 in CHCl3)
Safety and Handling
Risk Statements
R20
Safety Statements
36/37/39-45-60-61
HazardClass
6.1(a)
PackingGroup
II
Transport
2588
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Acute toxicity - Inhalation, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H330 Fatal if inhaled

H372 Causes damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

H361d

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

P273 Avoid release to the environment.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P320 Specific treatment is urgent (see ... on this label).

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:873.07688g/mol
  • Molecular Formula:C19H18CLNOS
  • Exact Mass:872.492207
  • Monoisotopic Mass:872.492207
  • Complexity:1730
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:170
  • Heavy Atom Count:62
  • Defined Atom Stereocenter Count:20
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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