1-フルオレンカルボン酸

Fluorene-1-carboxylic acid

HCID 80468CAS 6276-03-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cccc2c1Cc1ccccc1-2
InChIKey: HTPXFGUCAUTOEL-UHFFFAOYSA-N
分子式: C14H10O2
平均分子量: 210.23 g/mol
単同位体質量: 210.06807956

概要

structure given in first source

名称と識別子

優先名称: Fluorene-1-carboxylic acid
IUPAC: 9H-fluorene-1-carboxylic acid
現地名: 1-フルオレンカルボン酸
英語名: 1-Fluorenecarboxylic acid
分子式: C14H10O2
分子量: 210.23

名称と別名

9h-fluorene-1-carboxylic acidFluorene-1-carboxylic acid6276-03-5AO792VD660NSC-36445DTXSID40211830RefChem:140879DTXCID70134321228-472-51-FLUORENECARBOXYLIC ACIDMFCD00001130fluorenecarboxylic acid

名称をさらに表示

1-フルオレンカルボン酸9H-フルオレン-1-カルボン酸フルオレン-1-カルボン酸1-FluorenecarboxylicAci1-FluorenecarboxylicAcid>9H-FLUORENE-1-CARBOXYLIC ACID

9H-Fluorene-1-carboxylicacidNSC364451-CARBOXYFLUORENE1-fluorene carboxylic acidSCHEMBL67699SCHEMBL1567078SCHEMBL3452749SCHEMBL6842140

データベース識別子

CAS: 6276-03-5
PubChem CID: 80468
DTXSID: DTXSID40211830
UNII: AO792VD660
EC Number: 228-472-5
Nikkaji: J211.513A

物性

構造計算による物性

XLogP: 3.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 286

実験および物理化学的性質

PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons

Physical DescriptionPowder; [Alfa Aesar MSDS]

物理化学的性質

融点: 246 · 246-248 °C (lit.)
沸点: 100 °C · 100 °C / 12mmHg
比重(密度): 1.306 · 1.306±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Tetrahydrofuran
外見: powder to crystal
酸解離定数(Pka): 4.11 · 4.11±0.20(Predicted)
色: Light orange to Yellow to Green
InChI: 1S/C14H10O2/c15-14(16)12-7-3-6-11-10-5-2-1-4-9(10)8-13(11)12/h1-7H,8H2,(H,15,16)
InChIKey: HTPXFGUCAUTOEL-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc-2c1Cc3ccccc-23
CAS データベース: 6276 · 6276-03-5(CAS DataBase Reference)

化学的性質

化学的特性Light brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.

安全データ

wgk: 3
hs_code: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36/37/39-27-26
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用1-Fluorenecarboxylic Acid is an intermediate used in the synthesis of Fluoren-1-ol (F462450), which is a metabolite of the PAH micropollutant Fluorene (F462002) with potential mutagenic effects. It is used as biomarkers to evaluate exposure to PAHs and environmental tobacco smoke in general population. Also, it possesses interface electronic properties. Achiral fluorescent agent.