2-(Chloromethyl)-4-fluoro-1,3-benzothiazole
Basic information
- CAS
110704-21-7- Standard SMILES
Fc1cccc2sc(CCl)nc12- InChIKey
PMUFBFBTHMNZEO-UHFFFAOYSA-N- Molecular formula
- C8H5ClFNS
- Average molar mass
- 201.65 g/mol
- Monoisotopic mass
- 200.9815262
Names & identifiers
- Preferred name
- 2-(Chloromethyl)-4-fluoro-1,3-benzothiazole
- IUPAC
- 2-(chloromethyl)-4-fluoro-1,3-benzothiazole
- English name
- Benzothiazole, 2-(chloromethyl)-4-fluoro- (9CI)
- Molecular formula
- C8H5ClFNS
- Molecular weight
- 201.65
Names & synonyms
110704-21-72-(Chloromethyl)-4-fluoro-1,3-benzothiazoleRefChem:460210974-684-22-(chloromethyl)-4-fluorobenzo[d]thiazoleBenzothiazole, 2-(chloromethyl)-4-fluoro- (9CI)2-(Chloromethyl)4-fluorobenzothiazoleBenzothiazole, 2-(chloromethyl)-4-fluoro-DB-2747392-Chloromethyl-4-fluorobenzothiazole2-Chloromethyl-4-fluorobenzo[d]thiazole, 97%
Database identifiers
- CAS
110704-21-7- PubChem CID
- 45077288
- EC Number
- 974-684-2
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Boiling point
- 278.7 · 278.7±20.0 °C(Predicted)
- Density
- 1.459 · 1.459±0.06 g/cm3(Predicted)
- pka
- -1.04 · -1.04±0.10(Predicted)
- 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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, 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
Suppliers
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Related reactions
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Compound notes
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