1H-インドール-7-カルボン酸

1H-Indole-7-carboxylic acid

HCID 74281CAS 1670-83-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cccc2cc[nH]c12
InChIKey: IPDOBVFESNNYEE-UHFFFAOYSA-N
分子式: C9H7NO2
平均分子量: 161.16 g/mol
単同位体質量: 161.04767847

名称と識別子

優先名称: 1H-Indole-7-carboxylic acid
IUPAC: 1H-indole-7-carboxylic acid
現地名: 1H-インドール-7-カルボン酸
英語名: 1H-Indole-7-carboxylic acid
分子式: C9H7NO2
分子量: 161.16

名称と別名

Indole-7-carboxylic acid1H-Indole-7-carboxylic acid1670-83-3EINECS 216-801-5DTXSID1061869RefChem:79884DTXCID6035360216-801-5IPDOBVFESNNYEE-UHFFFAOYSA-NMFCD00210442CHEMBL20181591~{H}-indole-7-carboxylic acid

名称をさらに表示

1H-インドール-7-カルボン酸インドール-7-カルボン酸1H‐インドール‐7‐カルボン酸インドール-7-カルボン酸, 97%JACS-1670-83-37-Carboxy-1H-indoleRARECHEM AL BE 0640Indole-7-carboxylicacid98%Indole-7-carboxylicAcid>1H-INDOLE-7-CARBOXYLIC ACIDIndole-7-carboxylic acid 98%

7-Indolecarboxylic acid7-CARBOXYINDOLEKXQIndole-7-carboxlic acidindole 7-carboxylic acid1H-indol-7-carboxylic acidOprea1_470510Oprea1_510927

データベース識別子

CAS: 1670-83-3
PubChem CID: 74281
DTXSID: DTXSID1061869
ChEMBL: CHEMBL2018159
UNII: K7YV38W955
EC Number: 216-801-5
Nikkaji: J195.310I

物性

構造計算による物性

XLogP: 2.3
極性表面積: 53.1 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 193

物理化学的性質

融点: 202 °C · 202 °C
沸点: 419.6 · 419.6±18.0 °C(Predicted)
比重(密度): 1.408 · 1.408±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.55 · 4.55±0.10(Predicted)
色: White to Gray to Brown
水溶解度: 水に溶ける。
InChI: InChI=1S/C9H7NO2/c11-9(12)7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,(H,11,12)
InChIKey: IPDOBVFESNNYEE-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2C(O)=O)C=C1
CAS データベース: 1670 · 1670-83-3(CAS DataBase Reference)
EPAの化学物質情報: 1 H-Indole-7-carboxylic · 1H-Indole-7-carboxylic acid (1670-83-3)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (50%)

安全データ

tsca: TSCA listed
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT

化学と産業

用途と製造

General Manufacturing Information1H-Indole-7-carboxylic acid: ACTIVE

応用分野

用途有機合成原料。

使用Indole-7-carboxylic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

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