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CAS No.: | 6939-89-5 |
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Name: | 2-SULFOBENZOIC ACID MONOAMMONIUM SALT |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C7H9NO5S |
Molecular Weight: | 219.218 |
Synonyms: | Ammonium o-carboxybenzenesulfonate;Ammonium 2-sulfobenzoate; |
EINECS: | 230-077-8 |
Melting Point: | 274-277°C |
Boiling Point: | 521 °C at 760 mmHg |
Flash Point: | 268.9 °C |
Risk Codes: | R36/37/38 |
PSA: | 103.29000 |
LogP: | 2.03620 |
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The Benzoic acid, 2-sulfo-,ammonium salt (1:1), with the CAS registry number 6939-89-5, is also known as Ammonium 2-sulfobenzoate and Ammonium o-carboxybenzenesulfonate. Its EINECS registry number is 230-077-8. This chemical's molecular formula is C7H9NO5S and molecular weight is 219.22. What's more, its systematic name is called Ammonium 2-carboxybenzenesulfonate.
Physical properties about Benzoic acid, 2-sulfo-,ammonium salt (1:1) are: (1)ACD/LogP: 0.15; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.3; (4)ACD/LogD (pH 7.4): -4.35; (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: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 89.05 Å2; (13)Flash Point: 268.9 °C; (14)Enthalpy of Vaporization: 83.6 kJ/mol; (15)Boiling Point: 521 °C at 760 mmHg; (16)Vapour Pressure: 1.11E-11 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S([O-])(=O)c1ccccc1C(=O)O.[NH4+]
(2) InChI: InChI=1/C7H6O5S.H3N/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H3
(3) InChIKey: PJGXSCHDOCZUNR-UHFFFAOYAH