Basic information
- CAS
590417-67-7- Standard SMILES
Cc1nc2cc(B(O)O)ccc2s1- InChIKey
XFPZHJXTRXAWAO-UHFFFAOYSA-N- Molecular formula
- C8H8BNO2S
- Average molar mass
- 193.04 g/mol
- Monoisotopic mass
- 193.0368798
Names & identifiers
- Preferred name
- (2-Methyl-1,3-benzothiazol-5-yl)boronic acid
- IUPAC
- (2-methyl-1,3-benzothiazol-5-yl)boronic acid
- English name
- Boronic acid, (2-methyl-5-benzothiazolyl)- (9CI)
- Molecular formula
- C8H8BNO2S
- Molecular weight
- 193.03
Names & synonyms
590417-67-7(2-Methyl-1,3-benzothiazol-5-yl)boronic acidDTXSID90621107RefChem:206139DTXCID005718612-Methylbenzothiazole-5-boronic acid(2-Methylbenzo[d]thiazol-5-yl)boronic acidC8H8BNO2SMFCD12025970Boronic acid, (2-methyl-5-benzothiazolyl)-SCHEMBL489674Boronic acid, (2-methyl-5-benzothiazolyl)- (9CI)
Show more names
2-Methylbenzo[d]thiazol-5-ylboronic acidBoronic acid, B-(2-methyl-5-benzothiazolyl)-
SCHEMBL29664056XFPZHJXTRXAWAO-UHFFFAOYSA-N2-methyl-benzothiazole-5-boronic acidAKOS006315270AS-55553SY110392(2-Methylbenzo[d]thiazol-5-yl)boronicacidCS-0030599
Database identifiers
- CAS
590417-67-7- PubChem CID
- 21980090
- DTXSID
DTXSID90621107- EC Number
- 804-041-2
Properties
Computed structural properties
- Topological polar surface area
- 81.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 398.8 · 398.8±34.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- solid
- pka
- 7.36 · 7.36±0.30(Predicted)
- Appearance
- White to yellow Solid
- InChI
- 1S/C8H8BNO2S/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4,11-12H,1H3
- InChIKey
- XFPZHJXTRXAWAO-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(ccc2s1)B(O)O
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2934208090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers35 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
Related reactions
1 records
Compound notes
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