| CAS Number | 1324-80-7 |
| Catalog Number | AG0010NH(AGN-PC-0PJQTB) |
| Chemical Name | Benzenesulfonic acid, [[4-[hydroxybis[4-(phenylamino)phenyl]methyl]phenyl]amino]-, monosodium salt (9CI) |
| IUPAC Name | sodium;2-[4-[bis(4-anilinophenyl)-hydroxymethyl]anilino]benzenesulfonate |
| InChI | InChI=1S/C37H31N3O4S.Na/c41-37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30,28-17-23-33(24-18-28)39-31-11-5-2-6-12-31)29-19-25-34(26-20-29)40-35-13-7-8-14-36(35)45(42,43)44;/h1-26,38-41H,(H,42,43,44);/q;+1/p-1 |
| InChI Key | BPCZPTGXEYXQRS-UHFFFAOYSA-M |
| MDL Number | MFCD24369696 |
| Molecular Formula | C37H30N3NaO4S |
| Molecular Weight | 635.7066 |
| SMILES | O=S(C1=CC=CC=C1NC2=CC=C(C(C5=CC=C(NC6=CC=CC=C6)C=C5)(O)C3=CC=C(NC4=CC=CC=C4)C=C3)C=C2)([O-])=O.[Na+] |
| Synonyms | 1324-80-7,
Sodium 2-((4-(hydroxybis(4-(phenylamino)phenyl)methyl)phenyl)amino)benzenesulfonate,
Sodium 2-((4-(hydroxybis(4-(phenylamino)phenyl)-methyl)phenyl)amino)benzenesulfonate,
DTXSID90855864,
KS-00000Z4R,
MFCD00083221,
AK121907,
Sodium 2-{4-[bis(4-anilinophenyl)(hydroxy)methyl]anilino}benzene-1-sulfonate,
Alkali Blue 6B,
Acid Blue 119,
Acid Blue 119 - 1G 1g,
BPCZPTGXEYXQRS-UHFFFAOYSA-M,
A0596,
C.I. Acid Blue 119, carbinol base, sodium salt,
Benzenesulfonic acid, [[4-[hydroxybis[4-(phenylamino)phenyl]methyl]phenyl]amino]-, monosodium salt,
|
| Complexity | 951 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 635.185g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 635.714g/mol |
| Monoisotopic Mass | 635.185g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 122A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number