o-Toluenesulfonyl chloride, 5-nitro-

HCID 8457

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 121-02-8
Standard SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIKey: WPGVQDHXOUAJBW-UHFFFAOYSA-N
Molecular formula: C7H6ClNO4S
Average molar mass: 235.65 g/mol
Monoisotopic mass: 234.97060635

Names & identifiers

Preferred name: o-Toluenesulfonyl chloride, 5-nitro-
IUPAC: 2-methyl-5-nitrobenzenesulfonyl chloride
English name: 2-Methyl-5-nitrobenzenesulfonyl chloride
Molecular formula: C7H6ClNO4S
Molecular weight: 235.64

Names & synonyms

121-02-82-METHYL-5-NITROBENZENESULFONYL CHLORIDE5-Nitro-o-toluenesulfonyl chlorideBenzenesulfonyl chloride, 2-methyl-5-nitro-o-Toluenesulfonyl chloride, 5-nitro-4-Nitrotoluen-2-sulfochlorid4-Nitrotoluene-2-sulphonyl chlorideEINECS 204-444-84-Nitrotoluen-2-sulfonylchloridY7R9YZ83FSNSC 497524-Nitrotoluen-2-sulfochlorid [Czech]

Show more names

dexinjia5-nitro-o-toluenesulfonylchlorid5-Nitro-o-toluenesulphonyl chloride2-METHYL-5-NITROPHENYLSULFONYL CHLORIDE

BRN 26970794-Nitrotoluen-2-sulfonylchlorid [Czech]4-Nitrotoluene-2-sulfonyl chlorideNSC-497522-METHYL-5-NITROBENZENESULPHONYL CHLORIDEDTXSID101530964-11-00-00236 (Beilstein Handbook Reference)RefChem:855334

Database identifiers

CAS: 121-02-8
PubChem CID: 8457
DTXSID: DTXSID10153096
UNII: Y7R9YZ83FS
EC Number: 204-444-8
Nikkaji: J28.765B

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

Melting point: 41 · 41-45 °C
Boiling point: 135 · 135-137 °C/0.7 mmHg
Density: 1.4103 · 1.4103 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
Flash point: 135 · 135-137°C/0.7mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Toluene
form: powder to crystal
color: White to Light yellow
Sensitive: Moisture Sensitive
BRN: 2697079 · 2697079
InChI: 1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3
InChIKey: WPGVQDHXOUAJBW-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1S(Cl)(=O)=O)[N+]([O-])=O
CAS DataBase Reference: 121 · 121-02-8(CAS DataBase Reference)
FDA UNII: 7 R9YZ83FS · Y7R9YZ83FS
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 14 · 14-29-34
Safety Statements: 22 · 22-26-30-45-8-36/37/39
RIDADR: 3261 · 3261
WGK Germany: 3 · 3
RTECS: 8000000 · XT8000000
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29049090 · 29049090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

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

Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
rtecs: XT8000000
ridadr: 3261
hs_code: 29049090
risk_code: 14-29-34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 22-26-30-45-8-36/37/39
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363