Basic information
- CAS
2254-94-6- Standard SMILES
Cn1c(=S)sc2ccccc21- InChIKey
IRNRNPNZAKHEAW-UHFFFAOYSA-N- Molecular formula
- C8H7NS2
- Average molar mass
- 181.3 g/mol
- Monoisotopic mass
- 181.00199157
Overview
N-Methylbenzothiazole-2-thione is a member of benzothiazoles.
Names & identifiers
- Preferred name
- 3-Methylbenzothiazole-2(3H)-thione
- IUPAC
- 3-methyl-1,3-benzothiazole-2-thione
- English name
- N-Methylbenzothiazole-2-thione
- Molecular formula
- C8H7NS2
- Molecular weight
- 181.28
Names & synonyms
3-Methylbenzothiazole-2(3H)-thioneEINECS 218-852-9NSC 66551RefChem:504147218-852-92254-94-63-Methylbenzo[d]thiazole-2(3H)-thioneN-Methylbenzothiazole-2-thione3-Methylbenzothiazole-2-thione2(3H)-Benzothiazolethione, 3-methyl-3-methyl-1,3-benzothiazole-2-thioneN-Methylbenzothiazoline-2-thione
Show more names
m-3000e-2(3H)-thione3-methyl-2(3h)-benzothiazolethion
2-Benzothiazolinethione, 3-methyl-3-Methylbenzothiazoline-2-thioneMFCD000058173-methyl-2,3-dihydro-1,3-benzothiazole-2-thione3-Methyl-3H-benzothiazole-2-thione3-Methylbenzo[d]thiazoline-2-thione3-Methyl-1,3-benzothiazoline-2-thione3-Methyl-1,3-benzothiazole-2(3H)-thione
Database identifiers
- CAS
2254-94-6- PubChem CID
- 75264
- DTXSID
DTXSID1073288- ChEBI
CHEBI:194992- EC Number
- 218-852-9
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 60.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 181
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 88 · 88-91 °C(lit.)
- Boiling point
- 335 °C · 335°C (rough estimate)
- Density
- 1.2625 · 1.2625 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- pka
- -2.45 · -2.45±0.20(Predicted)
- InChI
- 1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
- InChIKey
- IRNRNPNZAKHEAW-UHFFFAOYSA-N
- SMILES
- CN1C(=S)Sc2ccccc12
- EPA Substance Registry System
- 2 · 2(3H)-Benzothiazolethione, 3-methyl- (2254-94-6)
- UNSPSC Code
- 12352100 · 12352100
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
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 39 reports by companies from 2 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
- rtecs
- DL7000400
- ridadr
- 2811
- hs_code
- 29341000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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
Chemistry & industry
Applications
UsesConverts epoxides to episulfides.
Upstream & downstream products
Downstream products
Suppliers39 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
北京奥秘佳得医药科技有限公司
Related reactions
1 records
Compound notes
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