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61951-82-4

Basic Information
CAS No.: 61951-82-4
Name: REACTIVE RED 120
Molecular Structure:
Molecular Structure of 61951-82-4 (REACTIVE RED 120)
Formula: C44H30Cl2N14O20S6
Molecular Weight: 1338.09
Synonyms: 1-Naphthol-3,6-disulfonicacid,8,8'-[p-phenylenebis[imino(6-chloro-s-triazine-4,2-diyl)imino]]bis[2-(o-sulfophenylazo)-(6CI);2,7-Naphthalenedisulfonic acid,4,4'-[1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(2-sulfophenyl)azo]-(9CI);Basacid Red NB 510;Basilen Red E-B;Brilliant Red HE 3B;C.I. 292775;C.I. Reactive Red 120;Cibacron Brilliant Red 4G-E;Cibacron Red 4G-E;CibacronRed 4G-E01;Drimarene Brilliant Red A 4G;Evercion Red H-E 3B;Fastusol Red53L;Helaktyn Red DE-BN;Intracron Brilliant Red 4G-E;Intracron Brilliant RedE 3B;Kayacion Red E-S 3B;Procion Brilliant Red H-E 3B;Procion Red H-E 3B;Procion Red MX 3B;Reactive Brilliant Red KE 3B;Reactive Red 120;Reactive RedHE 3B;Red A;Red HE 3B;Suncion Red H-E/EL 3R;Sunfix Red HE 3B;Taifix Red HE3BT;
EINECS: 263-351-0
Density: 2..016 g/cm3
Appearance: Dark purple to black powder
Hazard Symbols: HarmfulXn
Risk Codes: 42/43
Safety: 36
PSA: 591.34000
LogP: 10.73140
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Specification

The Reactive Red 120, with the CAS registry number 61951-82-4, is also known as 4,4'-[1,4-Phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(2-sulphophenyl)azo]naphthalene-2,7-disulphonic acid. It belongs to the product categories of Q-R; Stains and Dyes; Stains&Dyes, A to. Its EINECS number is 263-351-0. This chemical's molecular formula is C44H30Cl2N14O20S6 and formula weight is 1338.09. What's more, both its IUPAC name and systematic name are the same which is called IUPAC: (3Z)-5-[[4-Chloro-6-[4-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfo-7-[(2-sulfophenyl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(2-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid. This chemical is dark purple to black powder.

Physical properties about this chemical are: (1)ACD/LogP: -0.79; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -9.29; (4)ACD/LogD (pH 7.4): -9.29; (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: 34; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 466.14 Å2; (13)Index of Refraction: 1.862; (14)Molar Refractivity: 299.69 cm3; (15)Molar Volume: 663.7 cm3; (16)Surface Tension: 105.3 dyne/cm; (17)Density: 2.01 g/cm3.

When you are using this chemical, please be cautious about it as the following: this chemical may cause damage to health and may cause sensitisation by inhalation and skin contact. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1ccccc1N\N=C3/C(=C\c2cc(cc(c2C3=O)Nc4nc(nc(Cl)n4)Nc9ccc(Nc5nc(nc(Cl)n5)Nc8cc(cc7\C=C(/C(=N\Nc6ccccc6S(=O)(=O)O)C(=O)c78)S(=O)(=O)O)S(=O)(=O)O)cc9)S(=O)(=O)O)S(=O)(=O)O
(2)InChI: InChI=1/C44H30Cl2N14O20S6/c45-39-51-41(55-43(53-39)49-27-17-23(81(63,64)65)13-19-15-31(85(75,76)77)35(37(61)33(19)27)59-57-25-5-1-3-7-29(25)83(69,70)71)47-21-9-11-22(12-10-21)48-42-52-40(46)54-44(56-42)50-28-18-24(82(66,67)68)14-20-16-32(86(78,79)80)36(38(62)34(20)28)60-58-26-6-2-4-8-30(26)84(72,73)74/h1-18,57-58H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,47,49,51,53,55)(H2,48,50,52,54,56)/b59-35+,60-36+
(3)InChIKey: FMINOIFPGBLTIJ-ZSAJQSOCBU