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128816-77-3

128816-77-3 | Benzenemethanol, 3-methoxy-α-(trifluoromethyl)-

CAS No: 128816-77-3 Catalog No: AG000YFC MDL No:MFCD00233113

Product Description

Catalog Number:
AG000YFC
Chemical Name:
Benzenemethanol, 3-methoxy-α-(trifluoromethyl)-
CAS Number:
128816-77-3
Molecular Formula:
C9H9F3O2
Molecular Weight:
206.1618
MDL Number:
MFCD00233113
IUPAC Name:
2,2,2-trifluoro-1-(3-methoxyphenyl)ethanol
InChI:
InChI=1S/C9H9F3O2/c1-14-7-4-2-3-6(5-7)8(13)9(10,11)12/h2-5,8,13H,1H3
InChI Key:
RQAXPSRNKBTNOB-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)C(C(F)(F)F)O

Properties

Complexity:
181  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.055g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
206.164g/mol
Monoisotopic Mass:
206.055g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  

Literature

Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101

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