Basic information
- Standard SMILES
Nc1ccccc1S(=O)(=O)O- InChIKey
ZMCHBSMFKQYNKA-UHFFFAOYSA-N- Molecular formula
- C6H7NO3S
- Average molar mass
- 173.19 g/mol
- Monoisotopic mass
- 173.01466426
Names & identifiers
- Preferred name
- 2-Aminobenzenesulfonic acid
- IUPAC
- 2-aminobenzenesulfonic acid
- English name
- Aniline-2-sulfonic acid
- Molecular formula
- C6H7NO3S
- Molecular weight
- 173.19
Names & synonyms
Show more names
Database identifiers
- CAS
88-21-1- PubChem CID
- 6926
- DTXSID
DTXSID1024463- ChEMBL
CHEMBL1372690- ChEBI
CHEBI:1015- UNII
- ZB9JSA4BH0
- EC Number
- 201-810-9
- Nikkaji
- J4.290K
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 88.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 218
Experimental & physicochemical properties
Physical Description
2-aminobenzene sulfonic acid is a light brown powder. (NTP, 1992)
Solid; [Merck Index] Light brown solid; [CAMEO]
Collision Cross Section
153.23 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field];133.9 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
130.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
152.3 Ų [M+Na]+;131.9 Ų [M-H]-
Physicochemical properties
- Melting point
- 300 °C · 300 °C
- Boiling point
- 363.26 ℃[at · 363.26℃[at 101 325 Pa]
- Density
- 1.342 · 1.342 (estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 3.565 g/L · 3.565g/L in organic solvents at 20 ℃
- form
- Crystalline Powder
- pka
- 2.48 · 2.48(at 25℃)
- color
- White to beige
- Water Solubility
- sparingly soluble
- Merck
- 14 · 14,6882
- BRN
- 1309204 · 1309204
- InChI
- 1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
- InChIKey
- ZMCHBSMFKQYNKA-UHFFFAOYSA-N
- SMILES
- Nc1ccccc1S(O)(=O)=O
- LogP
- 0 at · 0 at 23℃
- CAS DataBase Reference
- 88 · 88-21-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-2
- FDA UNII
- 9 JSA4BH0 · ZB9JSA4BH0
- NIST Chemistry Reference
- Aniline-o-sulfonic acid(88-21-1)
- EPA Substance Registry System
- o-Aminobenzenesulfonic acid (88-21-1)
- 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
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45-28A
- RIDADR
- 2585 · UN 2585 8/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 4727700 · DB4727700
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29214200 · 29214200
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.4% (2 of 84) of reports.
Danger
H314 (78.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H319 (20.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 84 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 2 of 84 reports by companies.;There are 6 notifications provided by 82 of 84 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
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin and mucous membranes.;ACUTE/CHRONIC HAZARDS: This compound may evolve toxic fumes on contact with acids or when heated to decomposition. It may be corrosive to tissues. (NTP, 1992)
Hazards Summary
May cause skin and mucous membrane irritation; [NTP] Causes burns; May cause skin sensitization; [ECHA REACH Registrations] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; [Sigma-Aldrich MSDS] See Aniline hemisulfate
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Isolation and Evacuation
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Toxicology
Regulatory information
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DB4727700
- ridadr
- UN 2585 8/PG 3
- hs_code
- 29214200
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45-28A
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- REACH Registrations
- Active
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
Applications
UsesAniline-2-sulfonic acid is used as an intermediate for reactive dyes, in the reaction of Brilliant Red K-4BC, as well as Brilliant Red K-2B, Brilliant Red K-2BP, Brilliant Red K-2G, Brilliant Red M-2B, Brilliant Red XB, Brilliant Red X-10B, Reactive Violet K-3R, etc.
General DescriptionLight brown powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: An aminobenzenesulfonic acid carrying an amino group at position 2.
Related reactions
Linked notes
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