5-Methylthio-1H-tetrazole

HCID 97664

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Basic information

CAS: 29515-99-9
Standard SMILES: CSc1nn[nH]n1
InChIKey: ZBXNFTFKKOSPLD-UHFFFAOYSA-N
Molecular formula: C2H4N4S
Average molar mass: 116.15 g/mol
Monoisotopic mass: 116.01566732

Overview

structure given in first source

Names & identifiers

Preferred name: 5-Methylthio-1H-tetrazole
IUPAC: 5-methylsulfanyl-2H-tetrazole
English name: 5-(Methylthio)-1H-tetrazole
Molecular formula: C2H4N4S
Molecular weight: 116.14

Names & synonyms

29515-99-95-Methylthio-1H-Tetrazole5-Methylthiotetrazole5-ThiomethyltetrazoleDTXSID20183708RefChem:531414DTXCID201061995-(Methylthio)-1H-tetrazole5-methylsulfanyl-2H-tetrazole2H-Tetrazole, 5-(methylthio)-1H-Tetrazole, 5-(methylthio)-5-(methylsulfanyl)-1H-1,2,3,4-tetrazole

Show more names

1-Methyl-5-mercapto-tetrazole5-methionine tetrazol5-(Methylthio)-2H-tetrazole5-(Methylmercapto)-1H-tetrazole5-(Methylsulphanyl)-1H-tetrazole5-(Methylthio)-1H-tetrazole ,98%

5-(methylsulfanyl)-2H-1,2,3,4-tetrazolemethylthiotetrazoleMFCD29050342SCHEMBL21846SCHEMBL1857374SCHEMBL3075417SCHEMBL90899835-METHYLMERCAPTOTETRAZOLE

Database identifiers

CAS: 29515-99-9
PubChem CID: 97664
DTXSID: DTXSID20183708
EC Number: 608-370-0
Nikkaji: J260.993B、J3.785.612F

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 57.7

Physicochemical properties

Melting point: 149 · 149-152 °C(lit.)
Boiling point: 293.8 · 293.8±23.0 °C(Predicted)
Density: 1.48 · 1.48±0.1 g/cm3(Predicted)
storage temp.: 0 · Store at 0-5°C
pka: 3.83 · 3.83±0.10(Predicted)
form: solid
InChI: 1S/C2H4N4S/c1-7-2-3-5-6-4-2/h1H3,(H,3,4,5,6)
InChIKey: ZBXNFTFKKOSPLD-UHFFFAOYSA-N
SMILES: CSc1nnn[nH]1
CAS DataBase Reference: 29515 · 29515-99-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-5
Safety Statements: 26 · 26-36-15
WGK Germany: 3 · 3
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 36/37/38-5
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-15
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Suppliers63 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]

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Compound notes

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