5-Nitrotoluene-2-sulfonyl chloride

HCID 88869

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Basic information

CAS: 21320-90-1
Standard SMILES: Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Cl
InChIKey: WREICNIHNBOUJV-UHFFFAOYSA-N
Molecular formula: C7H6ClNO4S
Average molar mass: 235.65 g/mol
Monoisotopic mass: 234.97060635

Names & identifiers

Preferred name: 5-Nitrotoluene-2-sulfonyl chloride
IUPAC: 2-methyl-4-nitrobenzenesulfonyl chloride
English name: 5-nitrotoluene-2-sulphonyl chloride
Molecular formula: C7H6ClNO4S
Molecular weight: 235.64

Names & synonyms

21320-90-12-methyl-4-nitrobenzenesulfonyl chloride5-Nitrotoluene-2-sulphonyl chloride5-NITROTOLUENE-2-SULFONYL CHLORIDEQ2FS3Q3W6XNSC-123519Benzenesulfonyl chloride, 2-methyl-4-nitro-DTXSID90175594NSC 123519O-TOLUENESULFONYL CHLORIDE, 4-NITRO-RefChem:198965DTXCID2098085

Show more names

4-methyl-2-nitrophenylsulfonyl chloride

2-methyl-4-nitrobenzene-1-sulfonyl chlorideMFCD090506192-methyl-4-nitro-benzenesulfonyl chlorideNSC123519UNII-Q2FS3Q3W6XSCHEMBL138989EINECS 244-332-6CK2492

Database identifiers

CAS: 21320-90-1
PubChem CID: 88869
DTXSID: DTXSID90175594
UNII: Q2FS3Q3W6X
EC Number: 244-332-6
Nikkaji: J226.187A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 88.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 318

Physicochemical properties

storage temp.: 2 · Storage temp. 2-8°C
Appearance: White to yellow Solid
FDA UNII: 2 FS3Q3W6X · Q2FS3Q3W6X
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 335 · H335-H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H335-H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501