Basic information
- Standard SMILES
Nc1ccccc1S- InChIKey
VRVRGVPWCUEOGV-UHFFFAOYSA-N- Molecular formula
- C6H7NS
- Average molar mass
- 125.19 g/mol
- Monoisotopic mass
- 125.02992022
Overview
2-aminothiophenol is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has a role as a plant metabolite. It is a substituted aniline and an aryl thiol.
Names & identifiers
- Preferred name
- 2-Aminothiophenol
- IUPAC
- 2-aminobenzenethiol
- English name
- 2-Aminobenzenethiol
- Molecular formula
- C6H7NS
- Molecular weight
- 125.19
Names & synonyms
2-Aminothiophenol2-AMINOBENZENETHIOL137-07-5o-Aminothiophenol2-Mercaptoanilineo-Aminobenzenethiolo-MercaptoanilineBenzenethiol, 2-amino-2-Mercaptaniline1-Amino-2-mercaptobenzeneBenzenethiol, o-amino-o-Aminophenyl mercaptan
Show more names
Aminothiophenol2-Aminoa-Ethyl pyrrole2-AMINOBENZENTHIOL2-mercaptonoanilineNSC 106635
2-Aminophenyl mercaptan2-Amino-1-mercaptobenzeneKIT82KOK2ZNSC-4738DTXSID6051693CHEBI:91019NSC-106635RefChem:465230
Database identifiers
- CAS
137-07-5、40451-21-6- PubChem CID
- 8713
- DTXSID
DTXSID6051693- ChEMBL
CHEMBL116835- ChEBI
CHEBI:91019- UNII
- KIT82KOK2Z
- EC Number
- 205-277-3
- Nikkaji
- J5.628F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Vapor Pressure0.02 [mmHg]
Physical DescriptionMelting point = 26 deg C; [ChemIDplus] Liquid with a stench; Sensitive to air; mp = 19-21 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 23 °C · 23 °C
- Boiling point
- 70 · 70-72 °C0.2 mm Hg(lit.)
- Density
- 1.17 g/mL · 1.17 g/mL at 25 °C(lit.)
- vapor pressure
- 1 hPa · 1 hPa (69 °C)
- refractive index
- 20 · n20/D 1.642(lit.)
- Flash point
- 175 °F · 175 °F
- storage temp.
- 20 °C · Store at <= 20°C.
- solubility
- 2 O: · H2O: slightly soluble
- pka
- 1 · pK1: <2(+1);pK2: 7.90(0) (25°C)
- form
- Liquid
- color
- Clear yellow to amber
- Water Solubility
- INSOLUBLE
- Sensitive
- Stench
- BRN
- 606076 · 606076
- Stability
- Air Sensitive
- InChI
- 1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
- InChIKey
- VRVRGVPWCUEOGV-UHFFFAOYSA-N
- SMILES
- Nc1ccccc1S
- CAS DataBase Reference
- 137 · 137-07-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 82 KOK2Z · KIT82KOK2Z
- NIST Chemistry Reference
- 2 · Benzenethiol, 2-amino-(137-07-5)
- EPA Substance Registry System
- 2 · Benzenethiol, 2-amino- (137-07-5)
- UNSPSC Code
- 12352105 · 12352105
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314-H341-H410
- Precautionary statements
- 501 · P501-P273-P270-P202-P201-P264-P280-P391-P308+P313-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,N
- Risk Statements
- 22 · 22-34-50/53-37-20/21/22
- Safety Statements
- 26 · 26-36/37/39-45-60-61-25-27
- RIDADR
- 1760 · UN 1760 8/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 600000 · DC0600000
- F
- 9 · 9-13-23
- Hazard Note
- Corrosive/Stench
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29309070 · 29309070
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97% (2010 of 2073) of all reports.
Not Classified
Aggregated GHS information provided per 2073 reports by companies from 15 notifications to the ECHA C&L Inventory.
Warning
H227: Combustible liquid [Warning Flammable liquids]
P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: Benzenethiol, 2-amino-
Status: Active Update: 15-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22901
2-Aminothiophenol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes methemoglobinemia in oral lethal-dose studies of rats; [RTECS] Causes burns; May cause skin sensitization and methemoglobinemia; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Toxic by ingestion; May have cumulative effects; [Alfa Aesar MSDS] See 2-Aminophenol.
Hazard Classes and Categories
Not Classified
Flammable liquids - Category 4
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Safety data
- F
- 9-13-23
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DC0600000
- ridadr
- UN 1760 8/PG 3
- hs_code
- 29309070
- risk_code
- 22-34-50/53-37-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08,GHS09
- hazard_code
- C,N
- hazard_note
- Corrosive/Stench
- safety_code
- 26-36/37/39-45-60-61-25-27
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H302-H314-H341-H410
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P501-P273-P270-P202-P201-P264-P280-P391-P308+P313-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405
Chemistry & industry
Uses & manufacturing
UsesUsed for synthesis in the chemical industry; [IUCLID]
General Manufacturing InformationBenzenethiol, 2-amino-: ACTIVE
Applications
Uses2-Aminothiophenol was used in the synthesis of 1,5-benzothiazepines derivatives by reacting with 1,3-diphenylpropenone derivatives and using aluminosilicate solid catalysts. It was also used in the synthesis of benzothiazole2 and 3-(benzothiazol-2-yl)coumarin derivatives. The ternary complexes of copper (II) with salicylidene-2-aminothiophenol (L) and glycine, alanine, valine and histidene amino acids.
UsesA multifunctional compound which shows antioxidant activity in a skin cell model of UVA-induced stress.
Uses2-Aminothiophenol was used in one-pot synthesis of stable phosphonium ylides. It was also used in the synthesis of 2-[(2-benzothiazolylmethyl)thio]-benzenamine. It was used to functionalize silver nano particles for biological pH sensing based on surface enhanced Raman scattering.
General Description2-Aminothiophenol couples with Amberlite XAD by means of an N=N spacer to prepare a new functionalized resin for on-line preconcentration of copper and cadmium.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2-aminothiophenol is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has a role as a plant metabolite. It is a substituted aniline and an aryl thiol.
Related reactions
428 records
Linked notes
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