Basic information
- CAS
19654-19-4- Standard SMILES
Brc1ccc(-c2nc3ccccc3s2)cc1- InChIKey
FQIRBKKYMJKENC-UHFFFAOYSA-N- Molecular formula
- C13H8BrNS
- Average molar mass
- 290.18 g/mol
- Monoisotopic mass
- 288.95608
Names & identifiers
- Preferred name
- 2-(4-Bromophenyl)benzothiazole
- IUPAC
- 2-(4-bromophenyl)-1,3-benzothiazole
- English name
- 1-(2-Benzothiazolyl)-4-bromobenzene
- Molecular formula
- C13H8BrNS
- Molecular weight
- 290.18
Names & synonyms
2-(4-Bromophenyl)benzothiazole19654-19-4DTXSID20368073RefChem:252050DTXCID703191112-(4-bromophenyl)-1,3-benzothiazole2-(4-bromophenyl)benzo[d]thiazole1-(2-Benzothiazolyl)-4-bromobenzeneMFCD005791992-(4-Bromo-phenyl)-benzothiazoleSCHEMBL1448988Benzothiazole,2-(4-bromophenyl)-
Show more names
2-(p-Bromophenyl)benzothiazoleBENZOTHIAZOLE, 2-(4-BROMOPHENYL)-2-(4-Bromophenyl)benzothiazole 97%2-(4-Bromophenyl)benzothiazole >1-(2-Benzothiazolyl)-4-bromobenzene
AC-27911B2679F18751Z501289631-(2-BenzothiazolA813858SCHEMBL4152344CHEMBL1808312
Database identifiers
- CAS
19654-19-4- PubChem CID
- 2320602
- DTXSID
DTXSID20368073- ChEMBL
CHEMBL1808312- EC Number
- 687-509-7
- Nikkaji
- J1.834.638I
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Melting point
- 134 °C · 134 °C
- Boiling point
- 398 ℃ · 398℃
- Density
- 1.545 · 1.545
- Flash point
- 194 ℃ · 194℃
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Toluene
- form
- powder to crystal
- pka
- 0.29 · 0.29±0.10(Predicted)
- color
- White to Light yellow to Green
- InChI
- InChI=1S/C13H8BrNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
- InChIKey
- FQIRBKKYMJKENC-UHFFFAOYSA-N
- SMILES
- S1C2=CC=CC=C2N=C1C1=CC=C(Br)C=C1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335-H413
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Aquatic Chronic 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 2934.10.2000
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
Chemistry & industry
Applications
Uses2-(4-Bromophenyl)benzothiazole is a useful research chemical.
Upstream & downstream products
Upstream raw materials
Suppliers95 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806
Related reactions
9 records
Compound notes
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