2-Bromo-4-methoxy-1,3-benzothiazole
Basic information
- CAS
3622-39-7- Standard SMILES
COc1cccc2sc(Br)nc12- InChIKey
ZVCFJHNSAMCWGM-UHFFFAOYSA-N- Molecular formula
- C8H6BrNOS
- Average molar mass
- 244.11 g/mol
- Monoisotopic mass
- 242.93535
Names & identifiers
- Preferred name
- 2-Bromo-4-methoxy-1,3-benzothiazole
- IUPAC
- 2-bromo-4-methoxy-1,3-benzothiazole
- English name
- 2-Bromo-4-methoxybenzothiazole
- Molecular formula
- C8H6BrNOS
- Molecular weight
- 244.11
Names & synonyms
3622-39-72-Bromo-4-methoxybenzothiazole2-BROMO-4-METHOXY-1,3-BENZOTHIAZOLEDTXSID50593073RefChem:466575DTXCID10543837962-234-82-bromo-4-methoxybenzo[d]thiazoleMFCD084590382-Bromo-4-methoxy-benzothiazoleSCHEMBL3072555ZVCFJHNSAMCWGM-UHFFFAOYSA-N
Show more names
Benzothiazole, 2-bromo-4-methoxy-
DAA62239AKOS023095279AS-48297SY069055F30219F500549
Database identifiers
- CAS
3622-39-7- PubChem CID
- 18356997
- DTXSID
DTXSID50593073- EC Number
- 962-234-8
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 71 °C · 71 °C
- Boiling point
- 335.4 · 335.4±34.0 °C(Predicted)
- Density
- 1.666 · 1.666±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C, · -20°C, stored under nitrogen
- pka
- -0.08 · -0.08±0.10(Predicted)
- Appearance
- Yellow to orange Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 29342000 · 29342000
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]
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 29342000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
4 records
Compound notes
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