Basic information
- CAS
480-94-4- Standard SMILES
Sc1c[nH]c2ccccc12- InChIKey
LYFRUBQVZGVXPR-UHFFFAOYSA-N- Molecular formula
- C8H7NS
- Average molar mass
- 149.21 g/mol
- Monoisotopic mass
- 149.02992022
Names & identifiers
- Preferred name
- 1H-Indole-3-thiol
- IUPAC
- 1H-indole-3-thiol
- English name
- 3-MERCAPTOINDOLE
- Molecular formula
- C8H7NS
- Molecular weight
- 149.21
Names & synonyms
1H-INDOLE-3-THIOL480-94-43-MercaptoindoleBRN 0114958DTXSID90197392RefChem:79881DTXCID001198835-21-03-00010 (Beilstein Handbook Reference)1H-Indol-3-ylhydrosulfide3-Thio-1H-indoleMFCD001521103-mercaptoindole, AldrichCPR
Show more names
1H-Indole-3-thiol, 3-Mercapto-1H-indole1H-Indol-3-ylhydrosulphide, 1H-Indole-3-thiol
CS-03135143-IndoylthiolH10966M-26001X-50083-Sulfanylindole3-Sulphanyl-1H-indole3-Indolethiol
Database identifiers
- CAS
480-94-4- PubChem CID
- 10200
- DTXSID
DTXSID90197392- EC Number
- 108-362-2
- Nikkaji
- J2.599.202D
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 16.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 97 · 97-100°C
- Boiling point
- 326.6 · 326.6±15.0 °C(Predicted)
- Density
- 1.303 · 1.303±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- pka
- 7.42 · 7.42±0.30(Predicted)
- form
- Solid
- color
- Crystalline
- InChI
- 1S/C8H7NS/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
- InChIKey
- LYFRUBQVZGVXPR-UHFFFAOYSA-N
- SMILES
- Sc1c[nH]c2ccccc12
- CAS DataBase Reference
- 480 · 480-94-4
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933998090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
Uses3-Mercaptoindole (cas# 480-94-4) is a compound useful in organic synthesis.
Suppliers36 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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Related reactions
17 records
Compound notes
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