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J acid(CAS No. 87-02-5)

J acid C10H9NO4S (cas 87-02-5) Molecular Structure

87-02-5 Structure

Identification and Related Records

【Name】
J acid
【Iupac name】
7-amino-4-hydroxynaphthalene-2-sulfonic acid
【CAS Registry number】
87-02-5
【Synonyms】
2-Naphthalenesulfonic acid, 7-amino-4-hydroxy-
7-amino-4-hydroxynaphthalene-2-sulfonic acid
Kyselina 2-amino-5-naftol-7-sulfonova
Kyselina 6-amino-1-naftol-3-sulfonova
2-Amino-5-naphthol-7-sulfonic acid
Aminonaphthol sulfonic acid J
Isogamma acid
BRN 2217192
CCRIS 8989
NSC 31510
Kyselina I
【EINECS(EC#)】
201-718-9
【Molecular Formula】
C10H9NO4S (Products with the same molecular formula)
【Molecular Weight】
239.24776
【Inchi】
InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
【InChIKey】
KYARBIJYVGJZLB-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC2=C(C=C(C=C2C=C1N)S(=O)(=O)O)O

Chemical and Physical Properties

【Appearance】
gray to brown powder
【Density】
1.627 g/cm3
【Refractive Index】
1.748
【Water】
slightly soluble AUTOIGNITION
【Solubilities】
slightly soluble AUTOIGNITION
【Color/Form】
yellow
【Computed Properties】
Molecular Weight:239.24776 [g/mol]
Molecular Formula:C10H9NO4S
XLogP3:-0.9
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:1
Tautomer Count:19
Exact Mass:239.025228
MonoIsotopic Mass:239.025228
Topological Polar Surface Area:109
Heavy Atom Count:16
Formal Charge:0
Complexity:350
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
C:Corrosive
【Risk Statements】
R34
【Safety Statements 】
S26;S27;S36/37/39
【HazardClass】
8
【PackingGroup 】
III
【Transport】
25kgs

Supplier Location

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