Input interpretation
2-bromophenol
Chemical names and formulas
formula | BrC_6H_4OH Hill formula | C_6H_5BrO name | 2-bromophenol alternate names | phenol, 2-bromo- | phenol, o-bromo- mass fractions | Br (bromine) 46.2% | C (carbon) 41.7% | H (hydrogen) 2.91% | O (oxygen) 9.25%
Lewis structure
Draw the Lewis structure of 2-bromophenol. Start by drawing the overall structure of the molecule, ignoring potential double and triple bonds: Count the total valence electrons of the bromine (n_Br, val = 7), carbon (n_C, val = 4), hydrogen (n_H, val = 1), and oxygen (n_O, val = 6) atoms: n_Br, val + 6 n_C, val + 5 n_H, val + n_O, val = 42 Calculate the number of electrons needed to completely fill the valence shells for bromine (n_Br, full = 8), carbon (n_C, full = 8), hydrogen (n_H, full = 2), and oxygen (n_O, full = 8): n_Br, full + 6 n_C, full + 5 n_H, full + n_O, full = 74 Subtracting these two numbers shows that 74 - 42 = 32 bonding electrons are needed. Each bond has two electrons, so in addition to the 13 bonds already present in the diagram add 3 bonds. To minimize formal charge carbon wants 4 bonds. Identify the atoms that want additional bonds and the number of electrons remaining on each atom: Fill in the 3 bonds by pairing electrons between adjacent highlighted atoms. Note that the six atom ring is aromatic, so that the single and double bonds may be rearranged: Answer: | |
3D structure
3D structure
Basic properties
molar mass | 173.01 g/mol phase | liquid (at STP) melting point | 5 °C boiling point | 195 °C density | 1.492 g/cm^3 solubility in water | soluble
Units
Hydrophobicity and permeability properties
predicted LogP hydrophobicity | 2.52 predicted LogS | -1.36
Basic drug properties
approval status | experimental | small molecule
Liquid properties (at STP)
density | 1.492 g/cm^3 vapor pressure | 0.32 mmHg (at 25 °C) refractive index | 1.589
Units
Thermodynamic properties
molar heat of vaporization | 44.8 kJ/mol specific heat of vaporization | 0.259 kJ/g (at STP)
Chemical identifiers
CAS number | 95-56-7 Beilstein number | 1905115 PubChem CID number | 7244 PubChem SID number | 24847983 SMILES identifier | C1=CC=C(C(=C1)O)Br InChI identifier | InChI=1/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4, 8H InChI key | VADKRMSMGWJZCF-UHFFFAOYAR RTECS number | SJ7875000 MDL number | MFCD00002146
NFPA label
NFPA label
NFPA health rating | 1 NFPA fire rating | 2 NFPA reactivity rating | 0
Safety properties
flash point | 42.22 °C
DOT hazard class | 6.1 DOT numbers | 2810
Toxicity properties
RTECS classes | other