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Home> Hot Product Listed M   > MOLPORT-007-223-585
3761-53-3 structure

MOLPORT-007-223-585

Iupac Name:disodium;4-[(2,4-dimethylphenyl)hydrazinylidene]-3-oxonaphthalene-2,7-disulfonate
CAS No.:3761-53-3
Molecular Weight:480.417
Molecular Formula:C14H18FNO5S (isomer)
Names and Identifiers
Synonyms

3-[(oxolan-2-yl)methoxy]-n-(2,4,6-trimethylphenyl)benzamide MCULE-7977052905 T6625091 Z246762612

Inchi
InChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChkey
YLPYFTONSCZUMH-UHFFFAOYSA-L
Canonical Smiles
CC1=CC(=C(C=C1)NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+]
Isomers Smiles
CC1=CC(=C(C=C1)N/N=C/2\C3=C(C=CC(=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-
])C.[Na+].[Na+]
Safety and Handling
Risk Statements
R20/21;R33
Safety Statements
36-53-45
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 3761-53-3 EC: MOLPORT-007-223-585 ·ECHA C&L Inventory for CAS: CAS: 3761-53-3 EC: MOLPORT-007-223-585
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

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

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:480.417g/mol
  • Molecular Formula:C14H18FNO5S
  • Compound Is Canonicalized:True
  • Exact Mass:480.004
  • Monoisotopic Mass:480.004
  • Complexity:902
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:173A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADccB7ODBgAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYAAAADAyB2AAywYBiAAKo A6RyQHDSBEAgAgAYiBkgZNgIILKAlZGAIABgmAAIyYcYiMCOmAACgAASAAAwAAUAACQAAAAAAAAA AA==
 
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