TCB 2

CAT: 0926-BT171772-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-BT171772-01Size:10 mg

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CAS Number

912342-28-0

Synonyms

(4-Bromo-3,6-dimethoxybenzocyclobuten-1-yl) methylamine hydrobromide

Smiles

COC1=CC (=C (C2=C1C (C2) CN) OC) Br.Br

Molecular Formula

C11H14BrNO2·HBr

Molecular Weight

353.05 g/mol

Controlled

Chemical Information

CID 16086372

CAS Number	912342-28-0
PubChem CID	16086372
IUPAC Name	[(7S)-3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine;hydrobromide
Molecular Formula	C11H15Br2NO2
Molecular Weight	353.05
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	227

SMILES

COC1=CC(=C(C2=C1[C@H](C2)CN)OC)Br.Br

InChI

InChI=1S/C11H14BrNO2.BrH/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9;/h4,6H,3,5,13H2,1-2H3;1H/t6-;/m1./s1

InChIKey

TYMMXVZAUGQKRF-FYZOBXCZSA-N

Chemical Structure

2D Structure

CAS: 912342-28-0

CID: 16086372

Formula: C11H15Br2NO2

MW: 353.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	353.05
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	352.94490
Monoisotopic Mass	350.94695
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	227
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
AAA40737	2,2,2-Trifluoro-N- (2,2,2-trifluoroethyl) acetamide
WYB72229-01	2,2,2-Trifluoroethyl N- (2,2,2-trifluoroethyl) carbamate
FB15824-01	2,2-Bis (hydroxymethyl) -2,2',2''-nitrilotriethanol
IXB41367-01	(2,2-Dimethylpropyl) (2,2,2-trifluoroethyl) amine
HCA63104-01	2- (2,2,2-Trifluoroethyl) aniline
KJD25151-01	2-Ethynylbicyclo[2.2.2]octane
AAC81537-01	2- (2,2,2-Trifluoroethoxy) propanenitrile
IGA88442-01	2- (2,2,2-Trifluoroethyl) benzaldehyde
SAA35195	2,2,2-Trifluoroethoxybenzene
FT34264-01	2,2,2-Tribromoethanol

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