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Benzophenone(CAS No. 119-61-9)

Benzophenone C13H10O (cas 119-61-9) Molecular Structure

119-61-9 Structure

Identification and Related Records

【Name】
Benzophenone
【CAS Registry number】
119-61-9
【Synonyms】
Diphenyl ketone
Diphenylmethanone
melting point standard benzophenone
dipheneyl ketone
alpha-Oxodiphenylmethane
alpha-Oxoditane
Benzoylbenzene
Oxodiphenylmethane
Oxoditane
phenyl ketone
Benzophenones
Photoinitiator-BP
【EINECS(EC#)】
204-337-6
【Molecular Formula】
C13H10O (Products with the same molecular formula)
【Molecular Weight】
182.22
【Inchi】
InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
【InChIKey】
RWCCWEUUXYIKHB-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
【MOL File】
119-61-9.mol

Chemical and Physical Properties

【Appearance】
Orange Crystals
【Density】
1.11
【Melting Point】
47-49℃
【Boiling Point】
305℃
【Vapour】
0.000823mmHg at 25°C
【Refractive Index】
1.5893
【Flash Point】
143℃
【Water】
insoluble (
【Solubilities】
insoluble (<0.1 g/100 mL at 25 oC)
【Color/Form】
Orthorhombic bisphenoidal prisms from alcohol or ether
Rhombic prisms (stable form), monoclinic prisms (labile form), white crystals
【Stability】
Stable. Incompatible with strong oxidizing agents, strong reducing agents. Combustible.
【HS Code】
29143900
【Storage temp】
Store in a tightly closed container. Keep from contact with oxidizing materials. Store in a cool, dry area away from incompatible substances.
【Spectral properties】
Index of refraction = 1.6077 at 19 deg C
IR: 6051 (Coblentz Society Spectral Collection)
UV: 659 (Sadtler Research Laboratories Spectral Collection)
NMR: 153 (Sadtler Research Laboratories Spectral Collection)
MASS: 1239 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
【Computed Properties】
Molecular Weight:182.2179 [g/mol]
Molecular Formula:C13H10O
XLogP3:3.4
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:2
Exact Mass:182.073165
MonoIsotopic Mass:182.073165
Topological Polar Surface Area:17.1
Heavy Atom Count:14
Formal Charge:0
Complexity:165
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
Feature 3D Acceptor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38;R50/53
【Safety Statements 】
S26;S29;S37/39;S61
【HazardClass】
9
【Safety】

Hazard Codes:?IrritantXi,DangerousN,HarmfulXn,FlammableF
Risk Statements: 36/37/38-52/53-50/53-67-65-62-51/53-48/20-11?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R67:Vapours may cause drowsiness and dizziness.?
R65:Harmful: may cause lung damage if swallowed.?
R62:Risk of impaired fertility.?
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R48/22:Harmful: danger of serious damage to health by prolonged exposure if swallowed.?
R11:Highly flammable.
Safety Statements: 26-61-37/39-29-60-36-62-36/37-33-16-9?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.?
S37/39:Wear suitable gloves and eye/face protection.?
S29:Do not empty into drains.?
S60:This material and its container must be disposed of as hazardous waste.?
S36:Wear suitable protective clothing.?
S62:If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.?
S36/37:Wear suitable protective clothing and gloves.?
S33:Take precautionary measures against static discharges.?
S16:Keep away from sources of ignition.?
S9:Keep container in a well-ventilated place.
RIDADR: UN 3077 9/PG 3
WGK Germany: 2
F: 10
HazardClass: 9

【PackingGroup 】
III
【Transport】
UN 3077 9/PG 3
【Fire Potential】
Combustible
Flammable liquid
【Formulations/Preparations】
Free from chlorine; also food chemicals codex
【Exposure Standards and Regulations】
Benzophenone is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.
【Reactivities and Incompatibilities】
Dust can form explosive mixture with air.
Incompatble with oxidizers
【Specification】

? Benzophenone , with CAS number of 119-61-9, can be called Benzene, benzoyl- ; Diphenylmethanone ; alpha-Oxodiphenylmethane ; alpha-Oxoditane ; Methanone, diphenyl- ; Ketone, diphenyl .?It can be used as a photo initiator in UV-curing applications such as inks, imaging, and clear coatings in the printing industry.

【Octanol/Water Partition Coefficient】
log Kow = 3.18
【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Benzophenone is usually produced by atmospheric oxidation of diphenylmethane in the presence of metal catalysts such as copper naphthenate. Other processes include Friedel Crafts acylation of benzene with benzoyl chloride or of benzene with phosgene.
Prepd by the Friedel-Crafts ketone synthesis from benzene and benzoyl chloride in the presence of aluminum chloride; by decarboxylation of o-benzoylbenzoic acid in the presence of copper catalyst.
U.S. Production

This chemical is listed as a High Production Volume (HPV) (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
【Usage】

Reported to bind monsaccharides in the presence of polysaccharides

Biomedical Effects and Toxicity

【Pharmacological Action】
- Drugs that are pharmacologically inactive but when exposed to ultraviolet radiation or sunlight are converted to their active metabolite to produce a beneficial reaction affecting the diseased tissue. These compounds can be administered topically or systemically and have been used therapeutically to treat psoriasis and various types of neoplasms.
【Biomedical Effects and Toxicity】
The percutaneous absorption of benzophenone was determined in vivo in monkeys. Absorption through occluded skin was approximately 70% of the applied dose in 24 hr. Under unoccluded conditions skin penetration was reduced to 44%, presumably because of evaporation from the site of application.
/The authors/ gave /benzophenone/ orally ... (100 or 400 mg/kg) ... once per day for 3 days, to ovariectomized Sprague-Dawley (SD) rats, and all rats were killed 24 h after being given the last dose. ... At 24 hr after the last dose, the mean serum concentrations of benzophenone, benzhydrol and p-hydroxybenzophenone in the high-dosed rats were 10.4+/-1.0, 1.5+/-0.3, and 0.7+/-0.2 (mean +/- SE) umol/L, respectively, whereas in the serum of low-dosed rats these compounds were not detected. When a single oral administration of benzophenone (100 or 400 mg/kg) was given to intact female rats, serum concentrations of benzophenone, benzhydrol and p-hydroxybenzophenone increased in a dose-dependent manner 6 hr later. ... [Nakagawa Y, Tayama K; Arch Toxicol 76 (12): 727-31 (2002)] PubMed Abstract
... The percutaneous absorption of the fragrances benzyl acetate and five other benzyl derivatives (benzyl alcohol, benzyl benzoate, benzamide, benzoin and benzophenone) was determined in vivo in monkeys. Absorption through occluded skin was high for all cmpd (approx 70% of the applied dose in 24 hr) and no significant differences between the values for the different cmpd were observed. No correlations were seen between skin penetration of these cmpd and their octanol-water partition coefficients. Under unoccluded conditions skin penetration of the fragrances was reduced and there was great variability between cmpd, presumably because of variations in the rates of evaporation from the site of application. [Bronaugh RL et al; Food Chem Toxicol 28 (5): 369-73 (1990)] PubMed Abstract

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), Koc values of 430(2) and 517(3), indicate that benzophenone is expected to have moderate to low mobility in soil(SRC). Volatilization of benzophenone from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.9X10-6 atm-cu m/mole(SRC), determined using a fragment constant estimation method(4). Benzophenone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.93X10-3 mm Hg(5). Biodegradation of benzophenone in soil is not expected to be important based on 0% degradation after 28 days in a screening test using an activated sludge inoculum(6).
AQUATIC FATE: Based on a classification scheme(1), Koc values of 430(2) and 517(3) indicate that benzophenone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(4) based upon an estimated Henry's Law constant of 1.9X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(5). Using this Henry's Law constant and an estimation method(4), volatilization half-lives for a model river and model lake are 9.8 and 110 days, respectively(SRC). According to a classification scheme(6), BCF values ranging from 3.4 to 12(7) suggests the potential for bioconcentration in aquatic organisms is low(SRC). The photolysis half-life for benzophenone in water was determined to be greater than 100 days at a concentration of 2.8X10-5 mol/L(8). Biodegradation of benzophenone in water is not expected to be important based on 0% degradation after 28 days in a screening test using an activated sludge inoculum(7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), benzophenone, which has a vapor pressure of 1.93X10-3 mm Hg at 25 deg C(2) is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase benzophenone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 4.5 days(SRC), calculated from its rate constant of 3.6X10-12 cu cm/molecule-sec at 25 deg C(SRC), that was derived using a structure estimation method(3). A half-life of greater than 100 days has been measured for the direct photolysis of benzophenone in water(4).

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