2-Methyl-5-nitrobenzenesulfonic acid

HCID 8458CAS 121-03-9

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

2-METHYL-5-NITROBENZENESULFONIC ACID121-03-9p-Nitrotoluene-o-sulfonic acid4-Nitrotoluene-2-sulfonic acid5-Nitro-o-toluenesulfonic acidPntos4-Nitro-2-toluenesulfonic acidBenzenesulfonic acid, 2-methyl-5-nitro-5-Nitro-2-methylbenzenesulfonic acido-Toluenesulfonic acid, 5-nitro-Kyselina 4-nitrotoluen-2-sulfonovaDTXSID4026975
Show more names
PNOTSA4-Nitrotoluol-2-acidLABOTEST-BB LT000529334-Nitro-2-sulfotoluene5-nitro-o-toluenesulfonicac5-nitro-o-toluenesulfonicaciToluenesulfonic acid, 5-nitr4-Nitrotoluenesulfonic Acid
JBO1Z0PMOH2-Toluenesulfonic acid, 5-nitroNSC-9580DTXCID506975CHEBI:67120RefChem:26006204-445-34-Nitrotoluene-2-sulphonic acid

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

Experimental & physicochemical properties

Color/FormPRISMS OR PLATES FROM WATER
SolubilityVERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORM
Flash PointFlash point > 133 °C
Melting Point133.5 °C
Physical Description · 2 items

Other Solid; Dry Powder

Solid; [HSDB] Pale brown odorless crystalline powder; [MSDSonline]

Collision Cross Section138.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4026975]

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

Safety & regulation

GHS classification

GHS Classification · 6 items

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 · 4 items

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.

Hazards SummaryA moderate skin irritant; A strong eye irritant, according to animal studies; Handled by workers as a wetcake so no dust is generated; Wetcake is corrosive to skin since it contains sulfuric acid; [IUCLID] May cause irritation; [MSDSonline]
Hazard Classes and Categories · 2 items

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 · 4 items

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

Chemistry & industry

Uses & manufacturing

UsesUsed in the chemical industry as a coloring agent and intermediate; [IUCLID]
U.S. Production2023: <50,000 lb;2022: 100,000 - <250,000 lb;2021: 1,000,000 - <5,000,000 lb;2020: 1,000,000 - <5,000,000 lb
General Manufacturing InformationBenzenesulfonic acid, 2-methyl-5-nitro-: ACTIVE

Applications

Uses5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Additional notes

DefinitionChEBI: The arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4.

Related reactions

10 records

Linked notes

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