Basic information
- CAS
768-11-6- Standard SMILES
Brc1ccc2scnc2c1- InChIKey
KFDDRUWQFQJGNL-UHFFFAOYSA-N- Molecular formula
- C7H4BrNS
- Average molar mass
- 214.08 g/mol
- Monoisotopic mass
- 212.92478223
Names & identifiers
- Preferred name
- 5-Bromobenzothiazole
- IUPAC
- 5-bromo-1,3-benzothiazole
- English name
- 5-Bromobenzothiazole
- Molecular formula
- C7H4BrNS
- Molecular weight
- 214.08
Names & synonyms
5-bromobenzothiazole768-11-6DTXSID40394152RefChem:102197DTXCID30345012805-001-75-bromo-1,3-benzothiazole5-bromo-benzothiazoleBenzothiazole, 5-bromo-5-BROMOBENZO[D]THIAZOLEMFCD030014425-bromobenzothiazole, 97%
Show more names
Benzothiazole, 5-bromo- (7CI,8CI,9CI)
5-bromobenzothiazole, AldrichCPRCS-W004741AB12828SY025301EN300-122403Z1269222968AMY23911KFDDR
Database identifiers
- CAS
768-11-6- PubChem CID
- 3610155
- DTXSID
DTXSID40394152- EC Number
- 805-001-7
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 131
Physicochemical properties
- Melting point
- 105 · 105-110°C
- Boiling point
- 291.5 · 291.5±13.0 °C(Predicted)
- Density
- 1.748 · 1.748±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- crystalline solid
- pka
- 0.34 · 0.34±0.10(Predicted)
- color
- Faint red to light purple to brown
- InChI
- InChI=1S/C7H4BrNS/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
- InChIKey
- KFDDRUWQFQJGNL-UHFFFAOYSA-N
- SMILES
- S1C2=CC=C(Br)C=C2N=C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
Safety data
- wgk
- 3
- hs_code
- 29342000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers100 total
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海爱孜康医药研究有限公司18721109360 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海隆盛化工有限公司
Related reactions
6 records
Compound notes
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