Phenothiazin-5-ium,3-amino-7-(methylamino)-, chloride (1:1) 531-57-7

Details:

Identification and Related Records
【Name】
Phenothiazin-5-ium,3-amino-7-(methylamino)-, chloride (1:1)
【CAS Registry number】
531-57-7
【Synonyms】
Azure C(6CI)
Phenothiazin-5-ium, 3-amino-7-(methylamino)-, chloride (8CI,9CI)
3-Amino-7-methylaminophenazathionium chloride
Monomethylthionine
Monomethylthionine chloride
【EINECS(EC#)】
208-512-8
【Molecular Formula】
C13H12N3S.Cl (Products with the same molecular formula)
【Molecular Weight】
277.7725
【Inchi】
InChI=1/C13H12N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7,15H,14H2,1H3;1H/q+1;/p-1
【Canonical SMILES】
C[NH+]=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1.[Cl-]
【MOL File】
531-57-7.mol
Chemical and Physical Properties
【Boiling Point】
385.1 °C at 760 mmHg
【Flash Point】
186.7 °C
【Computed Properties】
Molecular Weight:277.77248 [g/mol]
Molecular Formula:C13H12ClN3S
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:0
Exact Mass:277.044046
MonoIsotopic Mass:277.044046
Topological Polar Surface Area:77.6
Heavy Atom Count:18
Formal Charge:0
Complexity:448
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2
Safety and Handling
【Safety Statements 】
22-24/25
【Safety】
Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
WGK Germany:3
【Specification】
The Azure C, with the CAS registry number 531-57-7, is also known as 3-Amino-7-methylaminophenothiazin-5-ium chloride. Its EINECS registry number is 208-512-8. This chemical's molecular formula is C13H12N3S.Cl and molecular weight is 277.77. What's more, both its IUPAC name and systematic name are the same which is called (7-Aminophenothiazin-3-ylidene)-methylazanium chloride. This chemical's classification code is Mutation data.
Physical properties about this chemical are: (1)#H bond acceptors: 3; (2)#H bond donors: 3; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 50.94 Å2 (5)Boiling Point: 385.1 °C at 760 mmHg; (6)Flash Point: 186.7 °C.
When you are using this chemical, please be cautious about it as the follows, you should not breathe its dust and avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C[NH+]=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1.[Cl-]
(2)InChI: InChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H
(3)InChIKey: DDGMDTGNGDOUPX-UHFFFAOYSA-N