1,2,3,4-テトラヒドロナフタレン-2-カルボン酸

1,2,3,4-Tetrahydro-2-naphthoic acid

HCID 101370CAS 53440-12-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C1CCc2ccccc2C1
InChIKey: NTAGXJQHJQUOOA-UHFFFAOYSA-N
分子式: C11H12O2
平均分子量: 176.21 g/mol
単同位体質量: 176.08372962

名称と識別子

優先名称: 1,2,3,4-Tetrahydro-2-naphthoic acid
IUPAC: 1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
現地名: 1,2,3,4-テトラヒドロナフタレン-2-カルボン酸
英語名: 1,2,3,4-Tetrahydro-2-naphthoic acid
分子式: C11H12O2
分子量: 176.21

名称と別名

1,2,3,4-Tetrahydro-2-naphthoic acid53440-12-3EINECS 258-553-02-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-Tetrahydro-.beta.-naphthoic acidNSC 4086081,2,3,4-Tetrahydro-.beta.-naphthoic acidRefChem:71305Tetrahydro-beta-naphthoic acid1,2,3,4-Tetrahydro-beta-naphthoic acid258-553-0NTAGXJQHJQUOOA-UHFFFAOYSA-N

名称をさらに表示

1,2,3,4-テトラヒドロナフタレン-2-カルボン酸1,2,3,4-テトラヒドロ-2-ナフトエ酸テトラリン-2-カルボン酸1,2,3,4-テトラヒドロ-2-ナフタレンカルボン酸Aminolevulinic Acid Impurity 82-Carboxy-1,2,3,4-tetrahydronaphthalene1,2,3,4-Tetrahydro-2-naphthoic acid 98%1,2,3,4-Tetrahydro-2-naphthoic acid,98%(2R)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

1,2,3,4-tetrahydronaphthalene-2-carboxylic acidTetralin-2-carboxylic acid1,2,3,4-Tetrahydro-2-naphthalenecarboxylic acidMFCD000017411,2,3,4-tetrahydro-naphthalene-2-carboxylic acidNSC408608SCHEMBL367535orb3031527

データベース識別子

CAS: 53440-12-3
PubChem CID: 101370
DTXSID: DTXSID10871425
EC Number: 258-553-0
Nikkaji: J267.348G

物性

構造計算による物性

XLogP: 2.1
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: 13
形式電荷: 0
複雑度: 200

物理化学的性質

融点: 93 · 93-96 °C (lit.)
沸点: 267.83 °C · 267.83°C (rough estimate)
比重(密度): 1.0558 · 1.0558 (rough estimate)
屈折率: 1.5425 · 1.5425 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: liquid
酸解離定数(Pka): 4.57 · 4.57±0.20(Predicted)
BRN: 2050435 · 2050435
InChI: InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H,12,13)
InChIKey: NTAGXJQHJQUOOA-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)CCC1C(O)=O

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 (97.6%): 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 41 reports by companies from 4 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. 2 (100%)；STOT SE 3 (97.6%)

安全データ

wgk: 3
hs_code: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用1,2,3,4-Tetrahydro-2-naphthoic Acid is used as a reagent in organic synthesis of several compounds including that of N-acyl-5-methyl-3(2H)-isoxazolone derivatives which show high potential as fungicides.