基本情報
- 標準SMILES
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
KWMDHCLJYMVBNS-UHFFFAOYSA-N- 分子式
- C6H4BrN3O4
- 平均分子量
- 262.02 g/mol
- 単同位体質量
- 260.93851771
概要
2-bromo-4,6-dinitroaniline is a bright yellow powder. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Bromo-4,6-dinitroaniline
- IUPAC
- 2-bromo-4,6-dinitroaniline
- 現地名
- 2-ブロモ-4,6-ジニトロアニリン
- 英語名
- 2-Bromo-4,6-dinitroaniline
- 分子式
- C6H4BrN3O4
- 分子量
- 262.02
名称と別名
名称をさらに表示
データベース識別子
- CAS
1817-73-8- PubChem CID
- 15752
- DTXSID
DTXSID4024646- ChEMBL
CHEMBL167513- UNII
- 105X73C593
- EC Number
- 217-329-2
- Nikkaji
- J38.265E
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 118 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 0
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 250
実験および物理化学的性質
Solubility
less than 1 mg/mL at 70 °F (NTP, 1992)
SOL IN HOT ACETIC ACID; VERY SOL IN HOT ALCOHOL & ACETONE
Melting Point
307 to 309 °F (NTP, 1992)
153 °C
Physical Description
2-bromo-4,6-dinitroaniline is a bright yellow powder. (NTP, 1992)
Yellow solid; [HSDB] Powder; [MSDSonline]
物理化学的性質
- 融点
- 151 · 151-153 °C (lit.)
- 沸点
- 400.8 · 400.8±40.0 °C(Predicted)
- 比重(密度)
- 2.1534 · 2.1534 (rough estimate)
- 屈折率
- 1.62 · 1.6200 (estimate)
- 貯蔵温度
- 2 · 2-8°C(protect from light)
- 溶解性
- クロロホルム(わずかに)、メタノール(わずかに、超音波処理)
- 酸解離定数(Pka)
- 1 · pK1: -6.94(+1) (25°C)
- 外見
- 個体
- 色
- 淡黄色~淡黄色
- Henry's Law Constant
- 3.9 · 3.9×104 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- CAS データベース
- 1817 · 1817-73-8(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Bromo-4,6-dinitroaniline (1817-73-8)
化学的性質
化学的特性YELLOW TO ORANGE POWDER
安全と法規制
GHS分類
GHS Classification
Danger
H228 (16.7%): Flammable solid [Danger Flammable solids]
P203, P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Status: Active Update: 29-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33891
Benzenamine, 2-bromo-4,6-dinitro-: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
A halogenated and nitrated aryl amine. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
毒性情報
TSCA Test Submissions
The ability of 2-bromo-4,6-dinitroaniline (BDNA) to induce morphological transformation in the BALB/3T3 mouse cell line (Cell Transformation Assay) was evaluated in the absence of added metabolic activation. Based on preliminary clonal toxicity determinations (exposure time=24 hrs), BDNA, in 0.1% (v/v) aqueous acetone, was tested at 5, 15 and 50 ug/ml, with cell survival ranging from 89.6-36.9% relative to solvent control. None of the tested concentrations produced significantly greater transformation frequencies (p > 0.05, Modified Poisson Distribution) relative to the solvent control.
The ability of 2-bromo-4,6-dinitroaniline (BDNA) to induce morphological transformation in the BALB/3T3 mouse cell line (Cell Transformation Assay) was evaluated in the absence of added metabolic activation. Based on preliminary clonal toxicity determinations (exposure time=24 hrs), BDNA, in 0.1% (v/v) aqueous acetone, was tested at 5, 15 and 50 ug/ml, with cell survival ranging from 94.0-77.3% relative to solvent control. At 15 ug/ml, a statistically significant (P<0.05, Modified Poisson Distribution) increase in the number of transformed foci was observed relative to the solvent control.
The ability of 2-bromo-4,6-dinitroaniline (BDNA) to induce morphological transformation in the BALB/3T3 mouse cell line (Cell Transformation Assay) was evaluated in the presence of added metabolic activation by Aroclor-induced rat liver S9 fraction. Based on preliminary clonal toxicity determinations (exposure time=2 hrs), BDNA, in 0.06% (v/v) aqueous acetone, was tested at 3, 10 and 30 ug/ml, with cell survival ranging from 94.8-94.5% relative to solvent control. None of the tested concentrations produced detectable transformation frequencies.
The mutagenicity of 2-bromo-4,6-dinitroaniline (BDNA) was evaluated in Salmonella tester strains TA98, TA100, TA1535, TA1537 and TA1538 (Ames Test), both in the presence and absence of added metabolic activation by Aroclor-induced rat liver S9 fraction. BDNA was tested for mutagenicity at concentrations ranging from 10-1000 ug/plate using the plate incorporation method. BDNA caused a positive response in all of the bacterial tester strains except TA1535, both in the presence and absence of metabolic activation.
The ability of trichlorobutylene oxide (TCBO) to cause unscheduled DNA synthesis in human lung fibroblast cells (WI-38) in vitro was evaluated both with and without metabolic activation by mouse liver S9 fraction. TCBO, dissolved in DMSO, was tested at concentrations of 0, 51, 128, 320, 800 or 2000 ug/ml in the absence of activation and at concentrations of 0, 1447, 1736, 2083, 2500 or 3000 ug/ml with activation. None of the tested concentrations caused an increase in unscheduled DNA synthesis as measured by the amount of tritiated thymidine incorporated into DNA of treated vs control cultures. Evidence of cytotoxicity was observed at each tested concentration.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BW9303000
- ridadr
- 1325
- 毒性
- rat,LD50,oral,4100mg/kg (4100mg/kg),BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNSBEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Office of Toxic Substances Report. Vol. OTS,
- hs_code
- 2921.42.9000
- risk_code
- 36/37/38-11
- 化審法
- (3)-428
- 消防法
- 危-5-II
- hazard_code
- Xi,F
- safety_code
- 37/39-26-16
- hazard_class
- 4.1
- packing_group
- III
- 有毒物質データの
- 1817-73-8(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used in the synthesis of monoazo dyes; [ChemIDplus] Used as a chemical intermediate for azo derivatives; [HSDB]
CHEM INT FOR AZO DERIVS (PROBABLE AZO DYE INT)
CHEM INT FOR DISPERSE VIOLET 7 & 24-NO CURRENT U.S. PRODN
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) 1.25X10+7 GRAMS (PRINCPL CUSTMS DISTS)
(1981) 4.54X10+7 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
(1979) PROBABLY GREATER THAN 4.54X10+6 GRAMS
(1981) PROBABLY GREATER THAN 4.54X10+6 GRAMS
応用分野
用途有機合成原料。
使用2-Bromo-4,6-dinitroaniline was used as a model chemical in the inter-laboratory evaluation of the bioluminescent Salmonella reverse mutation assay for detecting mutagenicity.
一般的な説明Bright yellow powder.
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