基本情報
- CAS
147-47-7- 標準SMILES
CC1=CC(C)(C)Nc2ccccc21- InChIKey
ZNRLMGFXSPUZNR-UHFFFAOYSA-N- 分子式
- C12H15N
- 平均分子量
- 173.25 g/mol
- 単同位体質量
- 173.12044948
概要
1,2-dihydro-2,2,4-trimethylquinoline appears as dark cloudy copper-colored or yellow liquid. Odorless. (NTP, 1992)
名称と識別子
- 優先名称
- 2,2,4-Trimethyl-1,2-dihydroquinoline
- IUPAC
- 2,2,4-trimethyl-1H-quinoline
- 現地名
- 1,2-ジヒドロ-2,2,4-トリメチルキノリン
- 英語名
- 1,2-Dihydro-2,2,4-trimethylquinoline
- 分子式
- C12H15N
- 分子量
- 173.25
名称と別名
名称をさらに表示
データベース識別子
- CAS
147-47-7、26780-96-1- PubChem CID
- 8981
- DTXSID
DTXSID0025070- ChEMBL
CHEMBL294154- UNII
- 0553M374Q3
- EC Number
- 205-688-8
- Nikkaji
- J2.551H
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 12 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 227
実験および物理化学的性質
Density
1.03 at 77 °F (NTP, 1992) - Denser than water; will sink
1.08 @ 25 °C
Flash Point
214 °F (NTP, 1992)
101 °C
Melting Point
79 to 81 °F (NTP, 1992)
120 °C
Physical Description
1,2-dihydro-2,2,4-trimethylquinoline appears as dark cloudy copper-colored or yellow liquid. Odorless. (NTP, 1992)
Light tan powder; mp = 120 deg C; [HSDB] Dark cloudy copper-colored or yellow liquid; mp = 26-27 deg C; [CAMEO] Amber or brown granules; mp = 80-100 deg C; [Redox MSDS]
物理化学的性質
- 融点
- 120 °C · 120 °C
- 沸点
- 293.92 °C · 293.92°C (rough estimate)
- 比重(密度)
- 1.0215 · 1.0215 (rough estimate)
- 屈折率
- 1.568 · 1.5680 (estimate)
- 貯蔵温度
- 2 · 2-8°C(protect from light)
- 溶解性
- クロロホルム(可溶)、DMSO(微量)、酢酸エチル(微量)、メタノール(微量)
- 外見
- 油
- 酸解離定数(Pka)
- 4.16 · 4.16±0.70(Predicted)
- 色
- ブラウン~ベリーダークブラウン
- 安定性
- 光に敏感
- CAS データベース
- 147 · 147-47-7(CAS DataBase Reference)
- EPAの化学物質情報
- 1 · 1,2-Dihydro-2,2,4-trimethylquinoline (147-47-7)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 13.2% (14 of 106) of reports.
Warning
H302 (86.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 106 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Quinoline, 1,2-dihydro-2,2,4-trimethyl-
Quinoline, 1,2-dihydro-2,2,4-trimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
Weight loss, decreased hemoglobin, CNS depression, and abnormal liver function observed in rats dosed long-term by intragastric tube; [HSDB] No evidence of carcinogenicity in mice or female rats and some evidence of carcinogenicity in male rats in 2-year dermal studies; [NTP] Causes thymus and liver changes and weight loss in 13-week intermittent dermal study of rats; Causes changes in urine and serum composition and weight loss in 21-week intermittent inhalation study of rats; Causes impaired liver function in 30-day intermittent oral study of rats; [RTECS] May cause skin sensitization, eye irritation, and respiratory tract irritation; [Redox MSDS] Search for 147-47-7 AND (sensitizer OR sensitization OR allergic): no results; [PubMed]
Special Reports
Toxicology & Carcinogenesis Studies of 1,2-Dihydro-2,2,4-Trimethylquinoline in F344/N Rats and B6C3F1 Mice (Dermal Studies) and the Dermal Initiation/Promotion Study in Female Sencar Mice. Technical Report Series No. 456 (1997) NIH Publication No. 97-3372 U.S. Department of Health and Human Services, National Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC 27709
Reactivity Profile
1,2-DIHYDRO-2,2,4-TRIMETHYLQUINOLINE neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated 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 you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol 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
Ongoing Test Status
The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=147-47-7]
Carcinogen Classification
1,2-Dihydro-2,2,4-Trimethylquinoline (Monomer)
TR-456: Toxicology and Carcinogenesis Studies of 1,2-Dihydro-2,2,4-Trimethylquinoline (CASRN 147-47-7) in F344/N Rats and B6C3F1 Mice (Dermal Studies) and the Initiation/Promotion (Dermal Study) in Female Sencar Mice (1997 )
06/20/95
Some Evidence
No Evidence
No Evidence
Non-Human Toxicity Excerpts
LONG-TERM INTRAGASTRIC ADMINISTRATION OF 1,2-DIHYDRO-2,2,4-TRIMETHYLQUINOLINE TO RATS DECREASED BODY WEIGHT, DEPRESSED THE NERVOUS SYSTEM, AND DISRUPTED LIVER FUNCTION. IT ALSO DECREASED THE AMOUNT OF HEMOGLOBIN & THE NUMBER OF ERYTHROCYTES IN THE BLOOD.
1,2-Dihydro-2,2,4-trimethylquinoline (DTQ) was evaluated for mutagenicity in the Salmonella/microsome preincubation assay using a standard protocol approved by the National Toxicology Program. DTQ was tested at doses of 0, 1, 3.3, 10, 33, 100, and 220 ug/plate in four Salmonella typhimurium strains (TA98, TA100, TA1535, and TA1537) in the presence and absence of Aroclor-induced rat or hamster liver S9. DTQ was negative in these tests and the highest ineffective dose level tested in all four Salmonella tester strains without slight or total clearing of the background lawn was 33 ug/plate.
... CONCLUSIONS: Under the conditions of these 2 yr dermal studies, there was some evidence of carcinogenic activity of 1,2-dihydro-2,2,4-trimethylquinoline in male F344/N rats, based on increased incidences of renal tubule adenoma and adenoma or carcinoma (combined). There was no evidence of carcinogenic activity of 1,2-dihydro-2,2,4-trimethylquinoline in female F344/N rats receiving 36, 60, or 100 mg/kg, or in male or female B6C3Fl mice receiving 3.6, 6, or 10 mg/kg.
National Toxicology Program Studies
Male and female F344/N rats and B6C3F1 mice received topical applications of 1,2-dihydro-2,2,4-trimethylquinoline in acetone (greater than 90% pure) for ... 2 yr. ... 2 YEAR STUDY IN RATS: Groups of 60 male and 60 female F344/N rats were topically administered 0, 36, 60, or 100 mg 1,2-dihydro-2,2,4-trimethylquinoline/kg body weight in acetone, 5 days/wk for 103 (males) or 104 (females) wk. ... 2 YEAR STUDY IN MICE: Groups of 60 male and 60 female B6C3Fl mice were topically administered 0, 3.6, 6, or 10 mg 1,2-dihydro-2,2,4-trimethylquinoline/kg body weight in acetone, 5 days/wk for 103 (males) or 104 (females) wk. CONCLUSIONS: Under the conditions of these 2 yr dermal studies, there was some evidence of carcinogenic activity of 1,2-dihydro-2,2,4-trimethylquinoline in male F344/N rats, based on increased incidences of renal tubule adenoma and adenoma or carcinoma (combined). There was no evidence of carcinogenic activity of 1,2-dihydro-2,2,4-trimethylquinoline in female F344/N rats receiving 36, 60, or 100 mg/kg, or in male or female B6C3Fl mice receiving 3.6, 6, or 10 mg/kg.
安全データ
- tsca
- TSCA listed
- hs_code
- 2933499090
- 有毒物質データの
- 147-47-7(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as a monomer; The polymer is a rubber antioxidant; [HSDB]
MONOMER POLYMERIZED FOR USE AS A RUBBER ANTIOXIDANT
応用分野
使用1,2-Dihydro-2,2,4-trimethylquinoline is used as an antioxidant in styrene-butadiene and nitrile-butadiene rubbers and latexes. It was selected for evaluation because it is a derivative of quinoline, a known rodent carcinogen, and was regarded as having potential carcinogenic activity.
一般的な説明Dark cloudy copper-colored or yellow liquid. Odorless.
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