2,6-ジフルオロ-3-ニトロ安息香酸

2,6-Difluoro-3-nitrobenzoic acid

HCID 302629

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 83141-10-0
標準SMILES: O=C(O)c1c(F)ccc([N+](=O)[O-])c1F
InChIKey: PDDHSNODMFIIRV-UHFFFAOYSA-N
分子式: C7H3F2NO4
平均分子量: 203.1 g/mol
単同位体質量: 203.00301402

名称と識別子

優先名称: 2,6-Difluoro-3-nitrobenzoic acid
IUPAC: 2,6-difluoro-3-nitrobenzoic acid
現地名: 2,6-ジフルオロ-3-ニトロ安息香酸
英語名: 2,6-DIFLUORO-3-NITROBENZOIC ACID
分子式: C7H3F2NO4
分子量: 203.1

名称と別名

2,6-difluoro-3-nitrobenzoic acidDTXSID80307160RefChem:445519DTXCID60258287630-114-183141-10-02,6-difluoro-3-nitro-benzoic acidMFCD00119291Benzoic acid, 2,6-difluoro-3-nitro-NSC190311SCHEMBL6336293-Nitro-2,6-difluorobenzoic acid

名称をさらに表示

2,6-ジフルオロ-3-ニトロ安息香酸RARECHEM AL BO 04412,6-Difluoro-3-nitrobenzoicacid98%3-Carboxy-2,4-difluoronitrobenzene2,6-Difluoro-3-nitrobenzoic acid 98%2,6-DIFLUORO-3-NITROBENZOIC ACID ISO 9001：2015 REACHBenzoic acid,2,6-difluoro-3-nitro- (Related Reference)

AKOS000266265NSC-190311AC-26041SY018898EN300-1012392,6-DIFLUORO-3-NITROBENZOICACID2,6-difluro-3-nitrobenzoic acid2,6-difluoro

データベース識別子

CAS: 83141-10-0
PubChem CID: 302629
DTXSID: DTXSID80307160
EC Number: 630-114-1
Nikkaji: J1.823.019D

物性

構造計算による物性

XLogP: 1.5
極性表面積: 83.1 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 255

物理化学的性質

融点: 92 · 92-96°C
沸点: 335.5 · 335.5±42.0 °C(Predicted)
比重(密度): 1.661 · 1.661
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 1.48 · 1.48±0.29(Predicted)
外見: powder to crystal
色: White to Light yellow
InChI: InChI=1S/C7H3F2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey: PDDHSNODMFIIRV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=CC([N+]([O-])=O)=C1F
CAS データベース: 83141 · 83141-10-0(CAS DataBase Reference)

化学的性質

化学的特性Light yellow solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (80%)

安全データ

hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-24/25
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用2,6-Difluoro-3-nitrobenzoic acid is a benzoic acid derivative that contains reactive substituent fluorine atoms and nitro groups in its molecular structure. The substance is mainly used as a reagent for organic synthesis or as a component of pharmaceutical intermediates. It is used in the synthesis of B-Raf kinase inhibitors, such as vemurafenib, which causes programmed cell death (apoptosis) in melanoma cell lines. In addition, it is used in the synthesis of fluoroquinolone antibacterial agents.