Completing data — usually done within a minute
Basic information
- Standard SMILES
S=c1nn[nH]n1-c1ccccc1- InChIKey
GGZHVNZHFYCSEV-UHFFFAOYSA-N- Molecular formula
- C7H6N4S
- Average molar mass
- 178.22 g/mol
- Monoisotopic mass
- 178.03131719
Names & identifiers
- Preferred name
- 1-Phenyltetrazole-5-thiol
- IUPAC
- 1-Phenyl-1,2-dihydro-5H-tetrazole-5-thione
- English name
- 1-Phenyltetrazole-5-thiol
- Molecular formula
- C7H6N4S
- Molecular weight
- 178.21
Names & synonyms
1-PHENYL-1H-TETRAZOLE-5-THIOLPMT1-PHENYL-5-MERCAPTOTETRAZOLE1-PHENYL-5-MERCAPTO-1,2,3,4-TETRAZOLE1-PHENYL-5-MERCAPTO-1H-TETRAZOLEMercaptophenyltetrazole1H-Phenyltetrazole-5-thiol1-Phenyl-1H-tetrazol-5-thiol5-MERCAPTO-1-PHENYLTETRAZOLEPhenyl-5-Mercapto-1H-Tetrazole
Database identifiers
- CAS
86-93-1- PubChem CID
- 690730
- DTXSID
DTXSID1052589- ChEMBL
CHEMBL226652- ChEBI
CHEBI:79916- UNII
- 1PI3BD9U68
- EC Number
- 201-710-5
- Nikkaji
- J39.092E
Properties
Physicochemical properties
- Melting point
- 145 °C · 145 °C (dec.)(lit.)
- Boiling point
- 342 °C · 342°C (rough estimate)
- Density
- 1.3046 · 1.3046 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 138 °C · 138°C
- storage temp.
- 15 °C · Store at +15°C to +25°C.
- solubility
- 5 %, · ethanol: soluble5%, clear, colorless to faintly yellow
- pka
- -3.85 · -3.85±0.20(Predicted)
- form
- Solid
- color
- White to Off-White
- PH
- 3 · 3-5 (H2O, 20℃)suspension
- Water Solubility
- 5 % · Soluble in 5% ethanol, water (partly), acetone, chloroform, and methanol.
- Sensitive
- Air Sensitive
- BRN
- 139068 · 139068
- InChI
- 1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
- InChIKey
- GGZHVNZHFYCSEV-UHFFFAOYSA-N
- SMILES
- Sc1nnnn1-c2ccccc2
- CAS DataBase Reference
- 86 · 86-93-1(CAS DataBase Reference)
- FDA UNII
- 1 PI3BD9U68 · 1PI3BD9U68
- NIST Chemistry Reference
- 1 H-tetrazole-5-thiol, · 1H-tetrazole-5-thiol, 1-phenyl-(86-93-1)
- EPA Substance Registry System
- 5 H-Tetrazole-5-thione, · 5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl- (86-93-1)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 228 · H228-H317-H319-H413
- Precautionary statements
- 210 · P210-P240-P273-P280-P302+P352-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,F
- Risk Statements
- 5 · 5-22-2017/5/22
- Safety Statements
- 22 · 22-24/25
- RIDADR
- 1325 · UN 1325 4.1/PG 2
- WGK Germany
- 1 · 1
- RTECS
- 7700000 · XF7700000
- F
- 4.1 · 4.10
- Hazard Note
- Flammable
- TSCA
- TSCA listed
- HazardClass
- 4.1 · 4.1
- PackingGroup
- III
- HS Code
- 29339990 · 29339990
- Storage Class
- 4.1 A · 4.1A - Other explosive hazardous materials
- Hazard Classifications
- 4 Eye · Aquatic Chronic 4Eye Irrit. 2Flam. Sol. 1Skin Sens. 1
- REACH Registrations
- Active
- Limited Quantities
- 1 Kg · 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
Safety data
- F
- 4.10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- XF7700000
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29339990
- risk_code
- 5-22-2017/5/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn,F
- hazard_note
- Flammable
- safety_code
- 22-24/25
- hazard_class
- 4.1
- Storage Class
- 4.1A - Other explosive hazardous materials
- packing_group
- III
- Hazard statements
- H228-H317-H319-H413
- Limited Quantities
- 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 4Eye Irrit. 2Flam. Sol. 1Skin Sens. 1
- Precautionary statements
- P210-P240-P273-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-Phenyl-1H-tetrazole-5-thiol is used as a corrosion inhibitor and as a reagent in the synthesis of Microcarpalide, a microfilament disrupting agent that is weakly cytotoxic to mammalian cells.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Additional notes
DefinitionChEBI: 1-Phenyl-5-mercaptotetrazole is a member of tetrazoles.
Related reactions
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