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3-Bromophenol

CAS No.:
591-20-8
Catalog Number:
AG0033MY
Molecular Formula:
C6H5BrO
Molecular Weight:
173.0073
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
25g
98%
In Stock USA
United States
$25
- +
100g
98%
In Stock USA
United States
$63
- +
500g
98%
In Stock USA
United States
$250
- +
Product Description
Catalog Number:
AG0033MY
Chemical Name:
3-Bromophenol
CAS Number:
591-20-8
Molecular Formula:
C6H5BrO
Molecular Weight:
173.0073
MDL Number:
MFCD00002253
IUPAC Name:
3-bromophenol
InChI:
InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChI Key:
MNOJRWOWILAHAV-UHFFFAOYSA-N
SMILES:
Oc1cccc(c1)Br
EC Number:
209-706-5
UNII:
VMU0X6956Y
Properties
Complexity:
74.9  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.952g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
173.009g/mol
Monoisotopic Mass:
171.952g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  
Literature
Title Journal
Improved synthesis of a DNA-dependent protein kinase inhibitor IC86621. Archives of pharmacal research 20120301
Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP) calculations on the structure of 3-Bromo phenol. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20110201
Importance of phenols structure on their activity as antinitrosating agents: A kinetic study. Journal of pharmacy & bioallied sciences 20110101
Guest-induced supramolecular isomerism in inclusion complexes of T-shaped host 4,4-bis(4'-hydroxyphenyl)cyclohexanone. Chemistry (Weinheim an der Bergstrasse, Germany) 20051104
Probing the activity differences of simple and complex brominated aryl compounds against 15-soybean, 15-human, and 12-human lipoxygenase. Journal of medicinal chemistry 20040729
Crystal structures of cyclomaltohexaose (alpha-cyclodextrin) complexes with p-bromophenol and m-bromophenol. Carbohydrate research 20010518
Properties