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| CAS No.: | 91714-93-1 |
|---|---|
| Name: | Bromfenac sodium |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C15H11BrNNaO3 |
| Molecular Weight: | 356.151 |
| Synonyms: | Benzeneaceticacid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt (9CI);AHR 10282B;Bromfenacsodium;Bronuck;sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate;Bromfenacsodium;sodium {2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetate; |
| EINECS: | 804-379-0 |
| Melting Point: | 285 °C |
| Boiling Point: | 562.2 °C at 760 mmHg |
| Flash Point: | 293.8 °C |
| Hazard Symbols: | N |
| Risk Codes: | 50 |
| Safety: | 61 |
| PSA: | 83.22000 |
| LogP: | 2.13590 |
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Specification
The Benzeneacetic acid,2-amino-3-(4-bromobenzoyl)-, sodium salt (1:1), with the CAS registry number 91714-93-1, has the systematic name of sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate. It belongs to the following product categories: Aromatic Phenylacetic Acids and Derivatives. And the molecular formula of the chemical is C15H11BrNNaO3.
The characteristics of Benzeneacetic acid,2-amino-3-(4-bromobenzoyl)-, sodium salt (1:1) are as followings: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): -0.34; (5)ACD/BCF (pH 5.5): 3.63; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 37.82; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 57.61 Å2; (13)Flash Point: 293.8 °C; (14)Enthalpy of Vaporization: 88.93 kJ/mol; (15)Boiling Point: 562.2 °C at 760 mmHg; (16)Vapour Pressure: 1.77E-13 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].O=C(c1ccc(Br)cc1)c2cccc(c2N)CC([O-])=O
(2)InChI: InChI=1/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
(3)InChIKey: HZFGMQJYAFHESD-REWHXWOFAA