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CAS No.: | 89001-57-0 |
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Name: | Benzoic acid, 5-(chlorosulfonyl)-2-methyl- (9CI) |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C8H7ClO4S |
Molecular Weight: | 234.66 |
Synonyms: | 2-Methyl-5-(chlorosulfonyl)benzoicacid;3-Carboxy-4-methylbenzenesulfonyl chloride;5-Chlorosulfonyl-2-methylbenzoic acid;NSC 210248; |
Density: | 1.514 g/cm3 |
Melting Point: | 152-154° |
Boiling Point: | 398.7 °C at 760 mmHg |
Flash Point: | 194.9 °C |
PSA: | 79.82000 |
LogP: | 2.70150 |
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The Benzoic acid,5-(chlorosulfonyl)-2-methyl-, with its CAS registry number 89001-57-0, has its systematic name of 5-(chlorosulfonyl)-2-methylbenzoic acid. This chemical has its molecular formula of C8H7ClO4S and molecular weight of 234.65. Besides, it should be kept in the cool and dry place.
Physical properties of Benzoic acid,5-(chlorosulfonyl)-2-methyl-: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.06; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 68.82 Å2; (11)Index of Refraction: 1.576; (12)Molar Refractivity: 51.3 cm3; (13)Molar Volume: 154.8 cm3; (14)Polarizability: 20.33×10-24cm3; (15)Surface Tension: 54.5 dyne/cm; (16)Density: 1.514 g/cm3; (17)Flash Point: 194.9 °C; (18)Enthalpy of Vaporization: 68.48 kJ/mol; (19)Boiling Point: 398.7 °C at 760 mmHg ; (20)Vapour Pressure: 4.5E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(O)c1cc(ccc1C)S(Cl)(=O)=O
(2)Std. InChI:InChI=1S/C8H7ClO4S/c1-5-2-3-6(14(9,12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
(3)Std. InChIKey:FMWIOAWRARBKDQ-UHFFFAOYSA-N