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3965-55-7

Basic Information
CAS No.: 3965-55-7
Name: 1,3-Benzenedicarboxylicacid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)
Molecular Structure:
Molecular Structure of 3965-55-7 (1,3-Benzenedicarboxylicacid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1))
Formula: C10H9NaO7S
Molecular Weight: 296.23
Synonyms: 1,3-Benzenedicarboxylicacid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (9CI);Isophthalic acid,5-sulfo-, 1,3-dimethyl ester, sodium salt (7CI,8CI);3,5-Bis(carbomethoxy)benzenesulfonic acid sodium salt;3,5-Di(carbomethoxy)benzenesulfonic acid sodium salt;5-Sulfoisophthalic aciddimethyl ester sodium salt;AD 2100T;DM Sip;Dimethyl5-(sodiosulfo)isophthalate;Dimethyl 5-sulfoisophthalate sodium salt;Dimethylsodium 5-sulfoisophthalate;Dimethyl sulfoisophthalate sodium salt;Sodium3,5-(dimethoxycarbonyl)benzenesulfonate;Sodium3,5-bis(carbomethoxy)benzenesulfonate;Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate;Sodium 3,5-di(carbomethoxy)benzenesulfonate;Sodium 5-sulfoisophthalic aciddimethyl ester;Sodium dimethyl 5-sulfoisophthalate;Ukanol DM Sip;
EINECS: 223-578-8
Density: 1.458g/cm3
Melting Point: >300 °C(lit.)
Boiling Point:
Flash Point: 138oC
Solubility:
Appearance: white amorphous powder
Hazard Symbols: IrritantXi
Risk Codes: 36
Safety: 26-36
Transport Information:
PSA: 118.18000
LogP: 1.24470
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Reported in EPA TSCA Inventory.

Specification

The IUPAC name of 3,5-Bis(methoxycarbonyl)benzenesulfonic acid sodium salt is Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate. With the CAS registry number 3965-55-7, it is also named as 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt. The product's categories are Pharmaceutical Intermediates; Anionic Surfactants; Functional Materials; Sulfonate (Surfactants); Surfactants; Organic Building Blocks; Sulfonic / Sulfinic Acid Salts; Sulfur Compounds, and the other registry numbers are 219662-81-4; 221136-58-9; 442512-05-2; 50974-97-5; 51778-93-9; 56660-04-9; 67076-13-5; 76796-13-9. Besides, it is white amorphous powder, which should be sealed in dark, ventilated and dry place at room temperature. In addition, this chemical is mainly used for compounding Polyester. It also can be used as intermediates of macromolecule synthesis, organic synthesis and fine chemical. 

The other characteristics of 3,5-Bis(methoxycarbonyl)benzenesulfonic acid sodium salt can be summarized as: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (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: 7; (10)H bond donors: 1; (11)Freely Rotating Bonds: 5; (12)Rotatable Bond Count: 5; (13)Exact Mass: 295.996668; (14)MonoIsotopic Mass: 295.996668; (15)Topological Polar Surface Area: 118; (16)Heavy Atom Count: 19; (17)Complexity: 404; (18)EINECS: 223-578-8; (19)Melting point: >300 °C; (20)Density: 1.458 g/cm3.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes. You should wear suitable protective clothing when use it. Moreover, 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:[Na+].O=S([O-])(=O)c1cc(cc(C(=O)OC)c1)C(=O)OC
(2)InChI:InChI=1/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
(3)InChIKey:LLHSEQCZSNZLRI-REWHXWOFAV
(4)Std. InChI:InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
(5)Std. InChIKey:LLHSEQCZSNZLRI-UHFFFAOYSA-M

The toxicity data is as follows:

1.    

eye-rbt 100 mg/24H SEV

    28ZPAK    Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,185.