基本情報
- 標準SMILES
CCN(CC)c1ccc2c(C)cc(=O)oc2c1- InChIKey
AFYCEAFSNDLKSX-UHFFFAOYSA-N- 分子式
- C14H17NO2
- 平均分子量
- 231.29 g/mol
- 単同位体質量
- 231.12592878
概要
7-diethylamino-4-methylcoumarin is a light tan grains. Gives bright blue-white fluorescence in very dilute solutions. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Methyl-7-diethylaminocoumarin
- IUPAC
- 7-(diethylamino)-4-methylchromen-2-one
- 現地名
- 7-ジエチルアミノ-4-メチルクマリン
- 英語名
- 7-Diethylamino-4-methylcoumarin
- 分子式
- C14H17NO2
- 分子量
- 231.29
名称と別名
名称をさらに表示
データベース識別子
- CAS
61968-71-6、91-44-1- PubChem CID
- 7050
- DTXSID
DTXSID9025035- ChEMBL
CHEMBL315348- ChEBI
CHEBI:51938- UNII
- 1SFJ7F6R2C
- EC Number
- 202-068-9、612-902-7
- Nikkaji
- J48.490C
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 29.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 320
実験および物理化学的性質
Color/Form
CRYSTALS FROM ALCOHOL & BENZENE-PETROLEUM ETHER
GRANULAR; LIGHT-TAN COLOR
Solubility
Slightly soluble in hot solvent (NTP, 1992)
SLIGHTLY SOL IN HOT WATER; SOL IN ALC, ETHER, ACETONE, ORDINARY ORGANIC SOLVENTS
SOL IN AQ ACID SOLN, RESINS, VARNISHES, VINYLS; SLIGHTLY SOL IN ALIPHATIC HYDROCARBONS
Melting Point
154 to 162 °F (NTP, 1992)
89 °C
Physical Description
7-diethylamino-4-methylcoumarin is a light tan grains. Gives bright blue-white fluorescence in very dilute solutions. (NTP, 1992)
Light-tan solid; [HSDB] Solution has bright blue-white fluorescence if very dilute; [CAMEO] Pale yellow crystalline powder; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 72 · 72-75 °C (lit.)
- 沸点
- 240 °C · 240 °C / 6.5mmHg
- 比重(密度)
- 1.122 · 1.122
- 蒸気圧
- 0 · 0-0.003Pa at 20-25℃
- 屈折率
- 1.53 · 1.5300 (estimate)
- 闪点
- 152 °C · 152°C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム(微量)、メタノール(微量)
- 酸解離定数(Pka)
- 3.51 · 3.51±0.20(Predicted)
- 外見
- 結晶性粉末
- 色
- ライトベージュ~ライトパープル
- 水溶解度
- わずかに溶ける
- BRN
- 193303 · 193303
- 安定性
- 安定。強力な酸化剤とは相容れない。
- 化粧品成分の機能
- 光安定剤
- InChI
- 1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
- InChIKey
- AFYCEAFSNDLKSX-UHFFFAOYSA-N
- SMILES
- CCN(CC)c1ccc2C(C)=CC(=O)Oc2c1
- LogP
- 2.523 · 2.523-2.8 at 23-25℃
- CAS データベース
- 91 · 91-44-1(CAS DataBase Reference)
- NISTの化学物質情報
- 7 · Coumarin, 7-(diethylamino)-4-methyl-(91-44-1)
- EPAの化学物質情報
- 7 · 7-Diethylamino-4-methylcoumarin (91-44-1)
化学的性質
化学的特性light tan powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 28.7% (222 of 773) of reports.
Warning
H312 (60.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 773 reports by companies from 19 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: 2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-
Status: Active Update: 28-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18846
2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Special Reports
TOXICOLOGICAL REVIEW OF PHOTOTOXICITY, DERMAL & MEMBRANE IRRITATION CAUSED BY COUMARIN.[GLOXHUBER C, BLOCHING H; TOXICOLOGIC PROPERTIES OF FLUORESCENT WHITENING AGENTS; WINEK CL & SHANOR SP (ED), TOXICOLOGY ANNUAL, VOL 3. NY: MARCEL DEKKER, INC, 1979, PP 171-203]
Reactivity Profile
7-DIETHYLAMINO-4-METHYLCOUMARIN is a lactone (behaves as an ester) and an 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: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 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)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GN6370000
- 毒性
- LD50 oral in rat: 5gm/kg
- hs_code
- 29322090
- risk_code
- 36/37/38-20/21
- 化審法
- (5)-2696
- hazard_code
- Xn
- safety_code
- 37/39-26
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 91-44-1(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as an optical brightener (textile, detergent, plastics, and varnish/lacquer industries) and as an invisible marking agent; Also used in coatings (paper, labels, and book covers) and as a laser dye; [HSDB] Coumarins are used as fluorescent dyes and also as laser dyes. Fluorescent dyes not only absorb light; they also emit light to produce very bright colors. They are used to dye textile fibers, plastics, inks, and to make pigments for paints and lacquers. [Ullmann: Laser Dyes; Fluorescent Dyes; Disperse Dyes]
Pulp and Paper Processing [Category: Industry]
OPTICAL BLEACH IN TEXTILE INDUSTRY; IN COATINGS FOR PAPER, LABELS, BOOK COVERS, ETC; INVISIBLE MARKING AGENT; TO LIGHTEN PLASTICS, RESINS, VARNISHES & LACQUERS
OPTICAL BRIGHTENER IN TEXTILE AND DETERGENT INDUSTRIES; LASER DYE
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) 4.99X10+4 GRAMS (PRINCPL CUSTMS DISTS)
(1979) No Data
U.S. Production
(1977) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
応用分野
用途レーザー色素、有機合成原料。
使用Optical bleach in textile industry, in coatings for paper, labels, book covers, etc.; to lighten plastics, resins, varnishes, and lacquers; invisible marking agent.
一般的な説明Light tan grains. Gives bright blue-white fluorescence in very dilute solutions.
上流・下流製品情報
上流原料
下流製品
サプライヤー8 社
補足説明
定義本品は、次の化学式で表される芳香族アミンである。
関連反応
関連ノート
読み込み中…