Basic information
- CAS
3507-27-5- Standard SMILES
COc1cccc2sc(Cl)nc12- InChIKey
MCCTXJVKIFYBJV-UHFFFAOYSA-N- Molecular formula
- C8H6ClNOS
- Average molar mass
- 199.66 g/mol
- Monoisotopic mass
- 198.98586249
Names & identifiers
- Preferred name
- 2-Chloro-4-methoxy-1,3-benzothiazole
- IUPAC
- 2-chloro-4-methoxy-1,3-benzothiazole
- English name
- Benzothiazole, 2-chloro-4-methoxy- (6CI,7CI,8CI,9CI)
- Molecular formula
- C8H6ClNOS
- Molecular weight
- 199.66
Names & synonyms
3507-27-52-chloro-4-methoxy-1,3-benzothiazoleDTXSID20365946RefChem:258776DTXCID503169862-Chloro-4-methoxybenzo[d]thiazole2-Chloro-4-methoxy-benzothiazole2-Chloro-4-methoxybenzothiazoleBenzothiazole, 2-chloro-4-methoxy- (6CI,7CI,8CI,9CI)MFCD04448819MLS000678664SCHEMBL2000543
Show more names
12944-A32-chloro-4-methoxybenzothiazleBenzothiazole, 2-chloro-4-Methoxy-2-chloro-4-methoxy-1,3-benzothiazole - [C71580]
CHEMBL1466873MCCTXJVKIFYBJV-UHFFFAOYSA-NHMS1655F09HMS2719A04AKOS005208175SB36768AC-27173CS-15634
Database identifiers
- CAS
3507-27-5- PubChem CID
- 2049862
- DTXSID
DTXSID20365946- ChEMBL
CHEMBL1466873
Properties
Computed structural properties
- XLogP
- 3.3
- 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
Experimental & physicochemical properties
Solubility7.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 66 °C · 66 °C
- Boiling point
- 293.5 · 293.5±13.0 °C(Predicted)
- Density
- 1.404 · 1.404±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- -0.08 · -0.08±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- InChI
- InChI=1S/C8H6ClNOS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3
- InChIKey
- MCCTXJVKIFYBJV-UHFFFAOYSA-N
- SMILES
- S1C2=CC=CC(OC)=C2N=C1Cl
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
Safety & regulation
Safety data
- hs_code
- 29342000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers78 total
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]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
环生美森医药技术（山东）有限公司0531-88762217 18301471076 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Related reactions
14 records
Compound notes
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