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XYLENE CYANOL FF(CAS No. 4463-44-9)

XYLENE CYANOL FF C25H27N2NaO7S2 (cas 4463-44-9) Molecular Structure

4463-44-9 Structure

Identification and Related Records

【Name】
XYLENE CYANOL FF
【CAS Registry number】
4463-44-9
【Synonyms】
5-cyclohexadien-1-ylidene]methyl]-6-hydroxy--methyl-monosodiumsalt
CI 42135
CI 43535
LABOTEST-BB LT00847673
XYLENE CYANOL
XYLENE CYANOL FF
sodium hydrogen 4-[[4-(ethylamino)-m-tolyl][4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl]-6-hydroxybenzene-1,3-disulphonate
XYLENE CYANOL FF, CI 43535
【EINECS(EC#)】
224-728-5
【Molecular Formula】
C25H27N2NaO7S2 (Products with the same molecular formula)
【Molecular Weight】
554.61
【Inchi】
InChI=1/C25H28N2O7S2/c1-5-26-20-9-7-17(11-15(20)3)25(18-8-10-21(27-6-2)16(4)12-18)19-13-22(28)24(36(32,33)34)14-23(19)35(29,30)31/h7-14,26,28H,5-6H2,1-4H3,(H,29,30,31)(H,32,33,34)/p-2/b25-18-,27-21+
【Canonical SMILES】
CCNC1=C(C=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)O)C.[Na]
【Isomers smiles】
CCNC1=C(C=C(C=C1)/C(=C\2/C=CC(=NCC)C(=C2)C)/C3=CC(=C(C=C3S(=O)(=O)O)S(=
O)(=O)O)O)C.[Na]
【MOL File】
4463-44-9.mol

Chemical and Physical Properties

【Density】
g/cm3
【Melting Point】
295°C (dec.)
【Boiling Point】
°Cat760mmHg
【Flash Point】
°C
【Computed Properties】
Molecular Weight:555.61879 [g/mol]
Molecular Formula:C25H28N2NaO7S2
H-Bond Donor:4
H-Bond Acceptor:9
Rotatable Bond Count:7
Tautomer Count:6
Exact Mass:555.123562
MonoIsotopic Mass:555.123562
Topological Polar Surface Area:170
Heavy Atom Count:37
Formal Charge:0
Complexity:1140
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
36/37/38
【Safety Statements 】
26-36

Supplier Location

Top Suppliers

Boc Sciences
Country:United StatesUnited States
Business Type:Manufacturer
Telephone:1-631-5046093
Boc Sciences
Country:United StatesUnited States
Business Type:Manufacturer
Telephone:1-631-5046093

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