5-bromo-2,2-dimethyl-2,3-dihydro-1-benzofuran 5337-94-0

Details:

Identification and Related Records
【Name】
5-bromo-2,2-dimethyl-2,3-dihydro-1-benzofuran
【Iupac name】
5-bromo-2,2-dimethyl-3H-1-benzofuran
【CAS Registry number】
5337-94-0
【Synonyms】
5-bromo-2,2-dimethyl-2,3-dihydro-1-benzofuran
5337-94-0
NSC853
AC1Q26RZ
AC1L56T6
NSC-853
MolPort-013-578-302
AR-1G7372
AKOS005362866
5-BROMO-2,2-DIMETHYLBENZOFURAN
5-bromo-2,2-dimethyl-3H-1-benzofuran
EN300-67242
【Molecular Formula】
C10H11BrO (Products with the same molecular formula)
【Molecular Weight】
227.0977
【Inchi】
InChI=1/C10H11BrO/c1-10(2)6-7-5-8(11)3-4-9(7)12-10/h3-5H,6H2,1-2H3
【Canonical SMILES】
CC1(CC2=C(O1)C=CC(=C2)Br)C
【MOL File】
5337-94-0.mol
Chemical and Physical Properties
【Density】
1.383g/cm3
【Boiling Point】
258.9°C at 760 mmHg
【Refractive Index】
1.551
【Flash Point】
102.5°C
【Computed Properties】
Molecular Weight:227.09774 [g/mol]
Molecular Formula:C10H11BrO
XLogP3-AA:3.2
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:225.999328
MonoIsotopic Mass:225.999328
Topological Polar Surface Area:9.2
Heavy Atom Count:12
Formal Charge:0
Complexity:179
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
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:2
Effective Rotor Count:0.6
Conformer Sampling RMSD:0.4
CID Conformer Count:1