Basic information
- Standard SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O- InChIKey
ZDTXQHVBLWYPHS-UHFFFAOYSA-N- Molecular formula
- C7H7NO5S
- Average molar mass
- 217.2 g/mol
- Monoisotopic mass
- 217.0044935
Names & identifiers
- Preferred name
- 2-Methyl-5-nitrobenzenesulfonic acid
- IUPAC
- 2-methyl-5-nitrobenzenesulfonic acid
- English name
- 4-Nitrotoluene-2-sulfonic Acid
- Molecular formula
- C7H7NO5S
- Molecular weight
- 217.2
Names & synonyms
Show more names
Database identifiers
- CAS
121-03-9- PubChem CID
- 8458
- DTXSID
DTXSID4026975- ChEMBL
CHEMBL3183957- ChEBI
CHEBI:67120- UNII
- JBO1Z0PMOH
- EC Number
- 204-445-3
- Nikkaji
- J10.070F、J301.855E
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 314
Experimental & physicochemical properties
Physical Description
Other Solid; Dry Powder
Solid; [HSDB] Pale brown odorless crystalline powder; [MSDSonline]
Physicochemical properties
- Melting point
- 135 °C · 135°C
- Boiling point
- 500 °C · 500°C (rough estimate)
- Density
- 1.604 · 1.6040 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 20℃
- refractive index
- 1.61 · 1.6100 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- -1.14 · -1.14±0.33(Predicted)
- color
- Very Dark Brown
- Water Solubility
- 667 g/L · 667g/L at 23℃
- InChI
- InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
- InChIKey
- ZDTXQHVBLWYPHS-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=CC([N+]([O-])=O)=CC=C1C
- CAS DataBase Reference
- 121 · 121-03-9(CAS DataBase Reference)
- FDA UNII
- 1 Z0PMOH · JBO1Z0PMOH
- EPA Substance Registry System
- 2 · Benzenesulfonic acid, 2-methyl-5-nitro- (121-03-9)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H412-H290
- Precautionary statements
- 501 · P501-P273-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
- Hazard Codes
- Xn
- Risk Statements
- 34 · 34-41-43-36-22
- Safety Statements
- 26 · 26-36/37/39-39-36/37
- RIDADR
- 3261 · 3261
- RTECS
- 7175000 · DB7175000
- TSCA
- TSCA listed
- HS Code
- 2904.99 · 2904.99.4700
- HazardClass
- 8 · 8
- PackingGroup
- III
- Hazardous Substances Data
- 121 · 121-03-9(Hazardous Substances Data)
- Toxicity
- 50 · rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 221) of reports.
Danger
H302 (80.1%): Harmful if swallowed [Warning Acute toxicity, oral];H314 (19%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (81%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (80.1%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (80.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 221 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 221 reports by companies.;There are 8 notifications provided by 220 of 221 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Benzenesulfonic acid, 2-methyl-5-nitro-
Benzenesulfonic acid, 2-methyl-5-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl-5-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 11-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14674;Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891;Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159;Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610
Benzenesulfonic acid, 2-methyl-5-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Acute Tox. 4 (80.1%);Skin Corr. 1B (19%);Skin Irrit. 2 (81%);Skin Sens. 1B (80.1%);Eye Dam. 1 (80.5%)
Acute toxicity (Oral) - Category 4;Skin corrosion/irritation - Category 1;Serious eye damage/eye irritation - Category 1
Regulatory information
Regulatory Information
Chemical: Benzenesulfonic acid, 2-methyl-5-nitro-
Benzenesulfonic acid, 2-methyl-5-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl-5-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 11-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14674;Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891;Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159;Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610
Benzenesulfonic acid, 2-methyl-5-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- tsca
- TSCA listed
- rtecs
- DB7175000
- ridadr
- 3261
- hs_code
- 2904.99.4700
- Toxicity
- rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.
- risk_code
- 34-41-43-36-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xn
- safety_code
- 26-36/37/39-39-36/37
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H314-H412-H290
- REACH Registrations
- Active
- Precautionary statements
- P501-P273-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
- Hazardous Substances Data
- 121-03-9(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Applications
Uses5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: The arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4.
Related reactions
Linked notes
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