基本情報
- 標準SMILES
NC(=O)c1c(F)cccc1F- InChIKey
AVRQBXVUUXHRMY-UHFFFAOYSA-N- 分子式
- C7H5F2NO
- 平均分子量
- 157.12 g/mol
- 単同位体質量
- 157.03392022
概要
structure given in first source
名称と識別子
- 優先名称
- 2,6-Difluorobenzamide
- IUPAC
- 2,6-difluorobenzamide
- 現地名
- 2,6-ジフルオロベンズアミド
- 英語名
- 2,6-Difluorobenzamide
- 分子式
- C7H5F2NO
- 分子量
- 157.12
名称と別名
名称をさらに表示
データベース識別子
- CAS
18063-03-1- PubChem CID
- 87439
- DTXSID
DTXSID4073417- UNII
- SJ2RN214MK
- EC Number
- 241-972-8
- Nikkaji
- J43.076E
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 43.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 153
実験および物理化学的性質
物理化学的性質
- 融点
- 145 · 145-148 °C (lit.)
- 沸点
- 51 · 51-52C/15Tor
- 比重(密度)
- 1 · 1,199g/cm
- 屈折率
- 1 · 1,508
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 5 %、透明~濁り、無色~淡黄色 · エタノール:可溶5%、透明~濁り、無色~淡黄色
- 外見
- 個体
- 酸解離定数(Pka)
- 14.54 · 14.54±0.50(Predicted)
- 色
- オフホワイト
- BRN
- 2047480 · 2047480
- InChI
- 1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
- InChIKey
- AVRQBXVUUXHRMY-UHFFFAOYSA-N
- SMILES
- NC(=O)c1c(F)cccc1F
- LogP
- 0.011 · 0.011-0.25 at 25℃
- CAS データベース
- 18063 · 18063-03-1(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzamide, 2,6-difluoro-(18063-03-1)
- EPAの化学物質情報
- 2 · Benzamide, 2,6-difluoro- (18063-03-1)
化学的性質
化学的特性white to yellowish powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 21.5% (56 of 260) of reports.
Warning
H302 (42.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 260 reports by companies from 12 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: Benzamide, 2,6-difluoro-
Commission Regulation No 844/2012
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 13-08-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/5759
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- CV4355050
- 毒性
- rat,LC50,inhalation,> 2100mg/m3/4H (2100mg/m3),National Technical Information Service. Vol. OTS0543293,
- hs_code
- 29242990
- risk_code
- 36/37/38-20
- 化審法
- (3)-3776
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-36/37
- hazard_class
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
説明2,6-Difluorobenzamide is a major metabolite of pesticide diflubenzuron and has been quantitated by HPLC/diode-array method.
説明2,6-Difluorobenzamide is a white powdery crystal, insoluble in water. It can be obtained by hydrolysis of 2,6-difluorobenzonitrile. 2,6-Difluorobenzamide is an important intermediate in the synthesis process of benzoylurea insecticides, which is used to synthesize the next intermediate 2,6-difluorobenzoyl isocyanate, and finally obtain flubolurea, pyruron, fluridin, lice mite urea and other pesticide varieties. It can also be directly used to synthesize pyruron and flubolea. 2,6-Difluorobenzamide can inhibit the bacterial cell division protein FtsZ[1].
使用2,6-Difluorobenzamide (CAS# 18063-03-1) is a useful building block used in the synthesis of (E)-3-methyleneisoindolin-1-ones via oxidative annulation acrylates. It is also used in the synthesis of pesticide intermediates, which can be used to produce various insecticides such as fluazuron, chlorpyrifos, and pyrethroids.
調製方法
製造方法2,6-Difluorobenzamide is obtained by hydrolysis of 2,6-difluorobenzonitrile.
上流・下流製品情報
上流原料
下流製品
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