Related Searches: Benzyladenine

Benzyladenine(CAS No. 1214-39-7)

Benzyladenine C12H11N5 (cas 1214-39-7) Molecular Structure

1214-39-7 Structure

Identification and Related Records

【Name】
Benzyladenine
【CAS Registry number】
1214-39-7
【Synonyms】
6-Benzylamino Purine
6-Benzylaminopurine ( 6-BA)
Benzylaminopurine
6-Benzylaminopurine (6BA)
6-Benzyl Adenine(6-Benzyl Aminopurine)
6-Benzylaminopurine
BA
6-Benzylaminopurine *
6-Benzylamino purine (6-BA)
6--Benzyl Aminopurine
N-benzyl-7H-purin-6-amine
Paturyl
N-Benzyl-9H-purin-6-amine
N-(Phenylmethyl)-1H-purin-6-amine
BA (growth stimulator)
6-(Benzylamino)purine
Prestwick_414
6-Benzylaminopurine (6-BA)
N6-Benzyladenine
BAP (growth stimulant)
N(6)-Benzylaminopurine
1H-Purin-6-amine,N-(phenylmethyl)-
Aminopurine, 6-benzyl
6-Benzyl Aminopurine
6-benzylaminopurine BA
6-(n-Benzyl) Aminopurin
N-6-Benzyladenine
benzyl(purin-6-yl)amine
9H-Purin-6-amine, N-(phenylmethyl)-
【EINECS(EC#)】
214-927-5
【Molecular Formula】
C12H11N5 (Products with the same molecular formula)
【Molecular Weight】
225.25
【Inchi】
InChI=1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
【InChIKey】
NWBJYWHLCVSVIJ-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3
【MOL File】
1214-39-7.mol

Chemical and Physical Properties

【Appearance】
white to light yellow crystal powder
【Density】
1.393g/cm3
【Melting Point】
229-233℃
【Boiling Point】
529.4 °C at 760 mmHg
【Vapour】
3.47E-06mmHg at 25°C
【Refractive Index】
n20/D 1.418(lit.)
【Flash Point】
274 °C
【Water】
soluble in water
【Solubilities】
soluble in water
【Color/Form】
Colorless, fine needles
【Stability】
Stable. Incompatible with strong oxidizing agents.
【HS Code】
29335995
【Storage temp】
2-8°C
【Spectral properties】
MASS: 64730 (NIST/EPA/MSDC Mass Spectral Database 1990 version)
IR: 3:1285B (Aldermaston, Eight Peak Index of Mass Spectra, U.K.)
【Computed Properties】
Molecular Weight:225.24924 [g/mol]
Molecular Formula:C12H11N5
XLogP3:2.1
H-Bond Donor:2
H-Bond Acceptor:0
Rotatable Bond Count:3
Tautomer Count:8
Exact Mass:225.101445
MonoIsotopic Mass:225.101445
Topological Polar Surface Area:66.5
Heavy Atom Count:17
Formal Charge:0
Complexity:241
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 Donor Count:2
Feature 3D Cation Count:3
Feature 3D Ring Count:3
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:20

Safety and Handling

【Hazard Codes】
Xi: Irritant;Xn: Harmful;
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【HazardClass】
8
【Safety】

Hazard Codes:?IrritantXi,Xn
Risk Statements: 36/37/38-20/21/22
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 9-24/25-36/37/39-26-23?
S9: Keep container in a well-ventilated place.?
S24/25: Avoid contact with skin and eyes.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S23: Do not breathe vapour.
RIDADR: UN 2348 3/PG 3
WGK Germany: 3
RTECS: UD3150000
F: 8
HS Code: 29335995
Moderately toxic by ingestion and skin contact. Human mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

【PackingGroup 】
I; II; III
【Skin, Eye, and Respiratory Irritations】
Causes eye irritation /6-Benzylaminopurine Technical/
【Transport】
UN 2348 3/PG 3
【Formulations/Preparations】
ACCEL PLANT GROWTH REGULATOR SOLUTION: Active ingredients 1.80% N-(Phenylmethyl)-1H-purin-6-amine and 0.18% Gibberellin A4 mixt. with Gibberellin A7
AGTROL 6-B: Active ingredients 1.80% N-(Phenylmethyl)-1H-purin-6-amine and 0.18% Gibberellin A4 mixt. with Gibberellin A7
6-BENZYLADENINE TECHNICAL (2 products): Active ingredient 99.0 and 97.90% N-(Phenylmethyl)-1H-purin-6-amine
BA6 TECHNICAL: Active Ingredient 98.2% N-(Phenylmethyl)-1H-purin-6-amine
BAP-TECHNICAL: Active ingredient 98.80% N-(Phenylmethyl)-1H-purin-6-amine
CHRYSAL BVB: Active ingredients 1.80% N-(Phenylmethyl)-1H-purin-6-amine and 1.80% Gibberellin A4 mixt. with Gibberellin A7
CONFIGURE and EXILIS PLUS: Active ingredient 2.00% N-(Phenylmethyl)-1H-purin-6-amine
LT BIOSYN 6-BENZYLAMINOPURINE TECHNICAL: Active Ingredient 99.0% N-(Phenylmethyl)-1H-purin-6-amine
MAXCEL: Active Ingredient 1.90% N-(Phenylmethyl)-1H-purin-6-amine
PERLAN: Active ingredients 1.80% N-(Phenylmethyl)-1H-purin-6-amine and 1.80% Gibberellin A4 mixt. with Gibberellin A7
PROMALIN PLANT GROWTH REGULATOR SOLUTION: Active ingredients 1.80% N-(Phenylmethyl)-1H-purin-6-amine and 1.80% Gibberellin A4 mixt. with Gibberellin A7
RITEWAY: Active Ingredient 1.90% N-(Phenylmethyl)-1H-purin-6-amine
TYPY PLANT GROWTH REGULATOR: Active ingredients 1.80% N-(Phenylmethyl)-1H-purin-6-amine and 1.80% Gibberellin A4 mixt. with Gibberellin A7
Paste
6-Benzylaminopurine technical
Water soluble concentrate
【Other Preventative Measures】
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
The Worker Protection Standard requires a Restricted Entry Interval (REI) of 12 hours for pesticide active ingredients /such as N6-benzyladenine/ with acute dermal toxicity and skin and eye irritation in toxicity categories III and IV.
Users should wash hands before eating, drinking, chewing gum, using tobacco or using the toilet. Remove clothing/PPE immediately if pesticide gets inside. Then wash thoroughly and put on clean clothing. Remove PPE immediately after handling this product. Wash the outside of gloves before removing. As soon as possible, wash thoroughly and change into clean clothing. /Configure/
If on skin or clothing take off contaminated clothing and rinse skin immediately with plenty of water for 15-20 minutes. /Configure/
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
Avoid contact with eyes and clothing. Harmful if inhaled. Avoid breathing spray dust. Wash thoroughly with soap and water after handling. Remove contaminated clothing and wash before reuse. /6-Benzylaminopurine Technical/
【Protective Equipment and Clothing】
The Agency's Worker Protection Standard (WPS) sets standards for Personal Protective Equipment (PPE) for pesticide products based on the acute toxicity of the end-use product. Because the formulated products which contain N6-benzyladenine are in toxicity category II, the use of the following PPE is required: coveralls over short-sheeved shirt and short pants; chemical-resistant footwear plus socksl chemical-resistant gloves; chemical-resistant headgear for overhead exposure; respiratory protection devices; protective eyewear; and chemical-resistant apron when cleaning equipment, mixing, or loading.
The use of a respirator and chemical-resistant gloves is also expected to adequately protect the applicator and mixer/loader ... The primary route of exposure is expected to be dermal. Chemical-resistant gloves and appropriate respiratory protection devices will mitigate the exposure substantially and adequately.
AGRICULTURAL USE REQUIREMENTS. Use this product only in accordance with its labelling and with the Worker Protection Standard, 40 CFR Part 170 . This Standard contains requirements for the protection of agricultural workers on farms, forests, nurseries, and greenhouses, and handlers of agricultural pesticides It contains requirements for training, decontamination, notification and emergency assistance It also contains specific instructions and exceptions pertaining to the statements on the label about personal protective equipment (PPE) and restricted entry intervals ... Do no enter or allow entry into treated areas during the restricted entry interval (REI) of 12 hours. PPE required for early entry to treated areas that is permitted under the Worker Protection Standard and that involves contact with anything that has been treated such as, plants, soil or water is: Coveralls; Shoes plus socks; Chemical-resistant gloves such as barrier laminate, butyl rubber, nitrile rubber, neoprene rubber, polyvinyl chloride or viton. /Configure/
Some materials that are chemical-resistant to this product are listed below. If you want more options, follow the instructions for Category C on an EPA chemical-resistance selection chart. Applicators and other handlers must wear: Longsleeved shirt and long pants; Chemical-resistant gloves such as barrier laminate, butyl rubber, nitrile rubber, neoprene rubber, polyvinyl chloride or.viton; Socks and shoes. Follow the manufacturer's instructions for cleaning/maintaining PPE. If no such instructions for yvashables, use detergent and hot water. Keep and wash PPE items separately from other laundry. /Configure/
【Specification】

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.?
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage: Keep refrigerated. (Store below 4°C/39°F.) Store in a tightly closed container. Store in a dry area.

【Octanol/Water Partition Coefficient】
log Kow = 1.57
【Report】

Reported in EPA TSCA Inventory.

【Disposal Methods】
PESTICIDE DISPOSAL: Wastes resulting from the use of this product may be disposed of on site or at an approved waste disposal facility. CONTAINER DISPOSAL: Completely empty bag into manufacturing equipment. Then dispose of empty bag in /accordance with Federal, state, and local laws/. /6-Benzylaminopurine Technical/
Do not discharge effluent containing this product into lakes, streams, ponds, estuaries, oceans, or other waters unless in accordance with the requirements of a National Pollutant Discharge Elimination System (NPDES) permit and the permitting authority has been notified in writing prior to discharge. Do not discharge effluent containing this product to sewer systems without previously notifying the local sewage treatment plant authority. For guidance, contact your Regional Office of the EPA. Do not contaminate water when disposing of equipment washwaters. /6-Benzylaminopurine Technical/
For terrestrial uses. Do not apply directly to water, to areas where surface water is present or to intertidal areas below the mean high water mark. Do not contaminate water when disposing of equipment wash waters or rinsate...Do not apply this product through any type of irrigation system. /Configure/
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】
U.S. Production

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. Year Production Range (pounds) 1986 No Reports 1990 No Reports 1994 No Reports 1998 10 thousand - 500 thousand 2002 No Reports
【Usage】

Plant growth regulator.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Any of the hormones produced naturally in plants and active in controlling growth and other functions. There are three primary classes: auxins, cytokinins, and gibberellins.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 170(SRC), determined from a log Kow of 1.57(2) and a regression-derived equation(3), indicates that benzyladenine is expected to have moderate mobility in soil(SRC). Volatilization of benzyladenine from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 8.84X10-14 atm-cu m/mole(SRC), derived from its vapor pressure, 1.79X10-11 mm Hg(4), and water solubility, 60 mg/L(4). Benzyladenine is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(4). Sixteen days after application to soil at 22 deg C, benzyladenine had degraded to 5.3% (sandy loam) and 7.85% (clay loam soil) of the applied dose(4). Other studies have indicated half-lives of 7 to 9 weeks(4).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 170(SRC), determined from a log Kow of 1.57(2) and a regression-derived equation(3), indicates that benzyladenine is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 8.84X10-14 atm-cu m/mole(SRC), derived from its vapor pressure, 1.79X10-11 mm Hg(4), and water solubility, 60 mg/L(4). According to a classification scheme(5), an estimated BCF of 3.2(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation may be an important fate process based on soil studies(4).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), benzyladenine, which has a vapor pressure of 1.79X10-11 mm Hg at 20 deg C(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase benzyladenine may be removed from the air by wet or dry deposition(SRC). Benzyladenine does contain chromophores that absorb at wavelengths >290 nm(3) and therefore may be susceptible to direct photolysis by sunlight(SRC).

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