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| CAS No.: | 6578-06-9 |
|---|---|
| Name: | 5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H6BrClNO4P.C7H9N |
| Molecular Weight: | 433.626 |
| Synonyms: | 5-BROMO-4-CHLORO-3-INDOYL PHOSPHATE, P-TOLUIDINE SALT;5-BROMO-4-CHLORO-3-INDOXYL PHOSPHATE, P-TOLUIDINE SALT;5-BROMO-4-CHLORO-1H-INDOL-3-YL PHOSPHATE P-TOLUIDINE;5-BROMO-4-CHLORO-3-INDOLYL PHOSPHATE P-TOLUIDINE;5-BROMO-4-CHLORO-3-INDOLYL PHOSPHATE P-TOLUIDINE SALT;5-BROMO-4-CHLORO-3-INDOLYL-PHOSPHATE 4-TOLUIDINE SALT;5-BROMO-4-CHLORO-3-INDOLYL PHOSPHATE, COMPOUNDED WITH 4-METHYLBENZENAMINE;5-BROMO-4-CHLORO-3-INDOLYPHOSPHATE P-TOLUIDINE SALT |
| EINECS: | 229-506-1 |
| Melting Point: | 194-195 °C |
| Boiling Point: | 676.2 °C at 760 mmHg |
| Flash Point: | 362.7 °C |
| Solubility: | DMF: 20mg/mL |
| Appearance: | crystals |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38-40 |
| Safety: | 26 |
| PSA: | 118.38000 |
| LogP: | 5.21370 |
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Specification
The IUPAC name of 5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt is (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate; 4-methylaniline. With the CAS registry number 6578-06-9, it is also named as 1H-Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate (ester), compd. with 4-methylbenzenamine (1:1). The product's categories are Indoles; Simple Indoles. Besides, it is crystals, which should be stored in a dark and dry place at 2-8 °C. It is used as a substrate of alkaline phosphatase. In addition, its molecular formula is C8H6BrClNO4P.C7H9N and molecular weight is 433.62.
The other characteristics of 5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt can be summarized as: (1)EINECS: 229-506-1; (2)ACD/LogP: 2.87; (3)# of Rule of 5 Violations: 1; (4)#H bond acceptors: 6; (5)#H bond donors: 5; (6)#Freely Rotating Bonds: 3; (7)Rotatable Bond Count: 2; (8)Exact Mass: 431.964134; (9)MonoIsotopic Mass: 431.964134; (10)Topological Polar Surface Area: 109; (11)Heavy Atom Count: 24; (12)Complexity: 377; (13)Polar Surface Area: 121.21 Å2; (14)Flash Point: 362.7 °C; (15)Melting point: 194-195 °C; (16)Solubility: DMF: 20 mg/mL; (17)Enthalpy of Vaporization: 104.29 kJ/mol; (18)Boiling Point: 676.2 °C at 760 mmHg; (19)Vapour Pressure: 3.29E-19 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. And limited evidence of a carcinogenic effect. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1ccc(N)cc1.[O-]P(O)(=O)Oc2cnc1ccc(Br)c(Cl)c12
(2)InChI: InChI=1/C8H6BrClNO4P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3/p-1
(3)InChIKey: QEIFSLUFHRCVQL-REWHXWOFAS