Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1)

CAS Number: 17691-19-9

Molecular Formula: C6H3ClNNaO5S

121-18-6 (Free Acid) / 17691-19-9 (Sodium Salt form)

About Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1)

1-Octanesulfonamide, N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro- CAS 4518-77-0 is a specialized fluorinated building block utilised in the API intermediates market for the synthesis of complex fluorinated organic molecules, where our custom synthesis services ensure a pharma purity of 99% to meet stringe...

Synonyms

C6H3ClNNaO5S
C6H4ClNO5S.Na
AC1Q1VUA
AC1L3D8U
Jsp003640

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Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1) Specifications

CAS Number

17691-19-9

Molecular Formula

C6H3ClNNaO5S

Molecular Weight

259.60 g/mol

IUPAC Name

sodium 4-chloro-3-nitrobenzenesulfonate

Canonical SMILES

C1=CC(=C(C=C1S(=O)(=O)[O-])[N+](=O)[O-])Cl.[Na+]

InChI Key

POUGKTDTYSAMAT-UHFFFAOYSA-M

InChI

InChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1

UNII Code

4ZNE7E5C39

DSSTox Substance ID

DTXSID5066245

EINECS Number

241-680-0

MDL Number

MFCD00007496

CAS Number

17691-19-9

Molecular Formula

C6H3ClNNaO5S

Molecular Weight

259.60 g/mol

IUPAC Name

sodium 4-chloro-3-nitrobenzenesulfonate

Canonical SMILES

C1=CC(=C(C=C1S(=O)(=O)[O-])[N+](=O)[O-])Cl.[Na+]

InChI Key

POUGKTDTYSAMAT-UHFFFAOYSA-M

InChI

InChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1

UNII Code

4ZNE7E5C39

DSSTox Substance ID

DTXSID5066245

EINECS Number

241-680-0

MDL Number

MFCD00007496

Molecular Weight

259.60 g/mol

Hydrogen Bond Acceptor Count

Topological Polar Surface Area

111 Å²

Physical appearance

White to Off White

GHS Hazard Statements

H315 (100%): Causes skin irritation H319 (100%): Causes serious eye irritation H335 (100%): May cause respiratory irritation

Hazard Classes and Categories

Skin Irrit. 2 (100%) Eye Irrit. 2 (100%) STOT SE 3 (100%)

Dye Intermediate

A vital industrial chemical used as a precursor in the manufacture of various textile dyestuffs and pigments, particularly for the production of acid and direct dyes

Organic Synthesis Building Block

A functionalized nitro-chloro benzene derivative utilized as a starting material or intermediate for the synthesis of complex organic molecules in pharmaceutical and agrochemical research