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42909-29-5

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Basic Information
CAS No.: 42909-29-5
Name: 2-Methoxybenzene-1,4-diammonium sulphate
Molecular Structure:
Molecular Structure of 42909-29-5 (2-Methoxybenzene-1,4-diammonium sulphate)
Formula: C7H12N2O5S
Molecular Weight: 236.24558
Synonyms: 1,4-Benzenediamine, 2-methoxy-, sulfate (1:1);
EINECS: 255-999-8
Boiling Point: 299.1 °C at 760 mmHg
Flash Point: 159 °C
PSA: 153.15000
LogP: -0.81520
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Specification

The 2-Methoxybenzene-1,4-diammonium sulphate, with the CAS registry number of 42909-29-5, is also known as 1,4-Benzenediamine, 2-methoxy-, sulfate (1:1). Its EINECS registry number is 255-999-8. Its molecular formula is C7H12N2O5S and molecular weight is 236.24558. What's more, its IUPAC name is 2-Methoxybenzene-1,4-diamine; sulfuric acid. This chemical's classification code is Mutation data.

Physical properties about the 2-Methoxybenzene-1,4-diammonium sulphate are: (1)ACD/LogP: -0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.13; (4)ACD/LogD (pH 7.4): -0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.15; (8)ACD/KOC (pH 7.4): 11.63; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 15.71 Å2; (13)Flash Point: 159 °C; (14)Enthalpy of Vaporization: 53.91 kJ/mol; (15)Boiling Point: 299.1 °C at 760 mmHg; (16)Vapour Pressure: 0.00122 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)O.O(c1cc(ccc1N)N)C
(2) InChI: InChI=1/C7H10N2O.H2O4S/c1-10-7-4-5(8)2-3-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)
(3) InChIKey: HAGUXKMTUITVQW-UHFFFAOYAE

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 28mg/kg (28mg/kg)   Journal of Toxicology and Environmental Health. Vol. 2, Pg. 657, 1977.
Link to PubMed
rat LD50 oral 70mg/kg (70mg/kg)   Journal of Toxicology and Environmental Health. Vol. 2, Pg. 657, 1977.
Link to PubMed