基本情報
- CAS
606-28-0- 標準SMILES
COC(=O)c1ccccc1C(=O)c1ccccc1- InChIKey
NQSMEZJWJJVYOI-UHFFFAOYSA-N- 分子式
- C15H12O3
- 平均分子量
- 240.25 g/mol
- 単同位体質量
- 240.07864424
概要
Methyl 2-benzoylbenzoate is a member of benzophenones.
名称と識別子
- 優先名称
- Methyl o-benzoylbenzoate
- IUPAC
- methyl 2-benzoylbenzoate
- 現地名
- 2-ベンゾイル安息香酸メチル
- 英語名
- Methyl 2-benzoylbenzoate
- 分子式
- C15H12O3
- 分子量
- 240.25
名称と別名
Methyl 2-benzoylbenzoate606-28-0Methyl o-benzoylbenzoateBenzoic acid, o-benzoyl-, methyl estero-(Methoxycarbonyl)benzophenoneBenzoic acid, 2-benzoyl-, methyl esterDTXSID2060549AI3-00516NSC-3797XUP7S9NT59RefChem:565521DTXCID8042840
名称をさらに表示
2-ベンゾイル安息香酸メチルo-ベンゾイル安息香酸メチル2-(メトキシカルボニル)ベンゾフェノンo-(メトキシカルボニル）ベンゾフェノンｏベンゾイル安息香酸メチルベンゾフェノン-2-カルボン酸メチルメチル 2-ベンゾイルベンゾアートOMBBOBMMBBPI-OMBBYF-PI OMBBIHT-PI OMBBOMNIRADOMBBHRcure-OMBBPHOTOCURE 55
210-112-3Methyl-2-benzoylbenzoate2-Benzoylbenzoic Acid Methyl Ester2-Benzoylbenzoic acid, methyl estermethyl 2-(phenylcarbonyl)benzoateBenzoic acid, benzoyl-, methyl ester2-(Methoxycarbonyl)benzophenoneMFCD00017187
データベース識別子
- CAS
606-28-0- PubChem CID
- 11816
- DTXSID
DTXSID2060549- ChEMBL
CHEMBL3629239- ChEBI
CHEBI:191129- UNII
- XUP7S9NT59
- EC Number
- 210-112-3
- Nikkaji
- J36.119D
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 43.4 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
- 4
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 305
実験および物理化学的性質
SpringerMaterials PropertiesDiamagnetic susceptibility
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionDry Powder; CBI; Large Crystals
物理化学的性質
- 融点
- 48 · 48-53 °C (lit.)
- 沸点
- 352 °C · 352 °C
- 比重(密度)
- 1 · 1,69 g/cm3
- 蒸気圧
- 0 Pa · 0Pa at 20℃
- 屈折率
- 1.574 · 1.5740 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- Insoluble in water
- 外見
- powder to crystal
- 色
- White to Orange to Green
- 水溶解度
- 117.7 mg/L · 117.7mg/L at 20℃
- InChI
- 1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3
- InChIKey
- NQSMEZJWJJVYOI-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccccc1C(=O)c2ccccc2
- LogP
- 2.8 at · 2.8 at 25℃
- CAS データベース
- 606 · 606-28-0(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzoic acid, 2-benzoyl-, methyl ester(606-28-0)
- EPAの化学物質情報
- Methyl o-benzoylbenzoate (606-28-0)
化学的性質
化学的特性White or yellowish granule crystals, soluble in alcohol and alkali solution, almost insoluble in water when precipitated in acid.
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 3.2% (74 of 2297) of reports.
H412 (93.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2297 reports by companies from 8 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-benzoyl-, methyl ester
Benzoic acid, 2-benzoyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-benzoyl-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Methyl 2-benzoylbenzoate (EC: 210-112-3)
Benzoic acid, 2-benzoyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 3 (93.1%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29183000
- risk_code
- 50/53
- 化審法
- (4)-267
- hazard_code
- N
- safety_code
- 60-61
- hazard_class
- 9
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
U.S. Production2023: 250,000 - <400,000 lb
Consumer UsesPigment
Industry UsesNot Known or Reasonably Ascertainable
General Manufacturing Information
Printing and Related Support Activities
Benzoic acid, 2-benzoyl-, methyl ester: ACTIVE
応用分野
使用Methyl 2-benzoylbenzoate is used as an anti-ultraviolet absorber and a preservative for food and beverages.
一般的な説明Methyl-2-benzoylbenzoate is a 2-acylarylcarboxylate. It can undergo asymmetric transfer hydrogenation reaction in propanol in the presence of a Ruthenium catalyst. Methyl-2-benzoylbenzoate is formed as one of the reaction products during the reaction between methyl benzoate and lithium 2,2,6,6-tetramethylpiperidide (LiTMP) at -117°C.
調製方法
製造方法Methyl-2-benzoylbenzoate can be synthesized from the reaction between corresponding 2-substituted benzoic acid and thionyl chloride in methanol.
上流・下流製品情報
上流原料
サプライヤー100 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
天津中信凯泰化工有限公司022-66880623 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
吉良化学21-62165282 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
恒桥产业股份有限公司025-84712192 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
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Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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Alfa Chemistry1-516-6625404 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
武汉鑫儒化工有限公司15927387915 15337108568 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
荆州市尹杰化工有限公司18008658728 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海岚克医药科技发展有限公司0086-21-58956006
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