3-Bromo-2-fluorothioanisole

CAT: 0127-PC1026171-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-PC1026171-01Size:250 mg

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CAS Number

871353-01-4

MDL Number

MFCD22488888

Purity

97%

Smiles

C1 (cccc (c1F) Br) SC

Chemical Information

3-Bromo-2-fluorothioanisole

CAS Number	871353-01-4
PubChem CID	57448064
IUPAC Name	1-bromo-2-fluoro-3-methylsulfanylbenzene
Molecular Formula	C7H6BrFS
Molecular Weight	221.09
XLogP	3.2
Topological Polar Surface Area	25.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	110

SMILES

CSC1=C(C(=CC=C1)Br)F

InChI

InChI=1S/C7H6BrFS/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3

InChIKey

RVQLFQFWADGUTI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 871353-01-4

CID: 57448064

Formula: C7H6BrFS

MW: 221.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.09
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	219.93576
Monoisotopic Mass	219.93576
Topological Polar Surface Area	25.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	110
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC01511-01	5-Bromo-2-fluorothioanisole
PC01512-01	2-Bromo-6-fluorothioanisole
PC01513-01	3-Bromo-4-fluorothioanisole
PC8331-01	2-Bromo-4-fluorothioanisole
PC01510-01	4-Bromo-2-fluorothioanisole
PC7095-01	4-Bromo-3-fluorothioanisole
PC1023117	4-Bromo-3-chloro-2-fluorothioanisole
PC1579-01	3-Fluorothioanisole
PC2793-01	2-Fluorothioanisole
PC7535	3-Chloro-2-fluorothioanisole