[1,1'-Biphenyl]-4,4'-dicarbonyldichloride
Product Information
Molecular Formula
C14H8 Cl2 O2
Molecular Weight
279.12
Description
[1,1'-Biphenyl]-4,4'-dicarbonyldichloride is an important pharmaceutical intermediate. It is mainly used to synthesize drugs such as tirofiban, a coronary vasodilator.
Synonyms
4,4'-DIPHENYLDICARBONYL CHLORIDE; 4,4'-DIBENZOYL CHLORIDE; 4,4'-BIBENZOYL CHLORIDE; 4,4'-BIPHENYLDICARBONYL CHLORIDE; [1,1'-BIPHENYL]-4,4'-DICARBONYL DICHLORIDE; Biphenyldicarbonylchloride
IUPAC Name
4-(4-carbonochloridoylphenyl)benzoyl chloride
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)Cl)C(=O)Cl
InChI
InChI=1S/C14H8Cl2O2/c15-13(17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(16)18/h1-8H
InChI Key
QDBOAKPEXMMQFO-UHFFFAOYSA-N
Boiling Point
407.8°C at 760 mmHg
Melting Point
189°C
Purity
>97.0%(GC)(T)
Density
1.344g/cm3
Appearance
White to Orange to Green powder to crystaline
Safety Information
Hazards
H290:
May be corrosive to metals.
H314:
Causes severe skin burns and eye damage.
May be corrosive to metals.
H314:
Causes severe skin burns and eye damage.
Precautionary Statement
P260:
Do not breathe dust, fumes, gas, mist, vapours, spray.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P330+P331:
IF SWALLOWED:
Rinse mouth.
Do NOT induce vomiting.
P303+P361+P353:
IF ON SKIN (or hair):
Take off immediately all contaminated clothing. [As modified by IV ATP].
Rinse skin with water/shower.
P304+P340+P310:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338+P310:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
Immediately call a POISON CENTER or doctor/physician.
Do not breathe dust, fumes, gas, mist, vapours, spray.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P330+P331:
IF SWALLOWED:
Rinse mouth.
Do NOT induce vomiting.
P303+P361+P353:
IF ON SKIN (or hair):
Take off immediately all contaminated clothing. [As modified by IV ATP].
Rinse skin with water/shower.
P304+P340+P310:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338+P310:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
Immediately call a POISON CENTER or doctor/physician.
Computed Properties
XLogP3
5.4
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
277.9901349 g/mol
Monoisotopic Mass
277.9901349 g/mol
Topological Polar Surface Area
34.1Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
282
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
Compound Is Canonicalized
Yes
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