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3-Bromobenzophenone

3-Bromobenzophenone structure

CAS No:
1016-77-9
Formula:
C13H9BrO
Chemical Name:
3-Bromobenzophenone
Synonyms:
Methanone,(3-bromophenyl)phenyl-;Benzophenone,3-bromo-;(3-Bromophenyl)phenylmethanone;3-Bromobenzophenone;m-Bromobenzophenone;3-Bromobenzoylbenzene;3-Bromophenyl phenyl ketone
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

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Description

Off-white to beige-yellowish or orange powder

3-Bromobenzophenone Basic Attributes

Molecular Weight：

261.11

Exact Mass：

261.11

EC Number：

213-808-5

DSSTox ID：

DTXSID10144045

HScode：

29147000

Characteristics

PSA：

17.1

XLogP3：

Appearance：

Off-white crystalline

Density：

1.4245 (rough estimate)

Melting Point：

81 °C

Boiling Point：

185-187 °C @ Press: 6 Torr

Flash Point：

87.3ºC

Refractive Index：

1.5130 (estimate)

Storage Conditions：

Keep container tightly closed.

Vapor Pressure：

3.14E-05mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

22-24/25-37/39-26

Marks：

Stability/Shelf Life：

Stable at normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Bromobenzophenone Use and Manufacturing

General procedure: A 10-mL pressurized glass tube with Teflon-coated septum equipped with amagnetic stirrer was charged with substrate (1 mmol), benzoyl chloride (1 mmol), and metal triflate (0.1 equiv). The tube was sealed and placed into a CEM microwaveat the temperature for the appropriate time. The reaction mixture was allowed tocool to the room temperature in the MW oven. After cooling, water (15 mL) wasadded to the mixture and the product was extracted by ethyl acetate or dichloromethane, which gave similar results (315mL). The organic layer was decanted;washed with water, aqueous NaHCO3, and brine; and dried with MgSO4. Thesolvent was then removed on a rotary evaporator and subjected to flash chromatographyon silica gel (mixture of hexane and ethyl acetate solvent to elute theproduct). The fractions containing product were concentrated and dried undervacuum to yield pure product. All products are known compounds; the purity and identityof all products were confirmed by GC-MS and 1H and 13C NMR spectroscopy.

Computed Properties

Molecular Weight:261.11
XLogP3:4
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:259.98368
Monoisotopic Mass:259.98368
Topological Polar Surface Area:17.1
Heavy Atom Count:15
Complexity:221
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Benzonitrile

Ethanol

Acetic acid

Benzene

Sulfuric acid

Potassium bromide

Benzoyl chloride

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