4-メチル-1-ナフトエ酸

4-Methyl-1-naphthalenecarboxylic acid

HCID 3014285CAS 4488-40-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(C(=O)O)c2ccccc12
InChIKey: SIVYRLBDAPKADZ-UHFFFAOYSA-N
分子式: C12H10O2
平均分子量: 186.21 g/mol
単同位体質量: 186.06807956

名称と識別子

優先名称: 4-Methyl-1-naphthalenecarboxylic acid
IUPAC: 4-methylnaphthalene-1-carboxylic acid
現地名: 4-メチル-1-ナフトエ酸
英語名: 4-Methyl-1-naphthoic acid
分子式: C12H10O2
分子量: 186.21

名称と別名

4-Methyl-1-naphthoic acid4488-40-84-Methyl-1-naphthalenecarboxylic acid1-Naphthalenecarboxylic acid, 4-methyl-DTXSID30196329RefChem:524941DTXCID90118820672-694-94-methylnaphthalene-1-carboxylic acidMFCD006715574-methylnaphthalenecarboxylic acid4-Methyl-1-napthoic acid

名称をさらに表示

4-メチル-1-ナフトエ酸4-メチル-1-ナフトエサン4-メチル-1-ナフトエ酸, 97%AKOS MSC-0161RARECHEM AL BO 06854-METHYL-1-NAPHTOLIC ACID4-Methyl-1-naphthoicAcid>4-METHYL-1-NAPHTHOIC ACID 98+%4-Methyl-naphthalen-1-carboxylic acid

4-Methyl-1-naphthoicAcid4-Methyl-1-naphthalenecarboxylic Acid; 1-Methyl-4-naphthalenecarboxylic Acid; 1-Methyl-4-naphthoic Acid; 4-Methyl-1-naphthalenecarboxylic Acid.4-methylnaphthoic acid1-Methyl-4-naphthoic acidSCHEMBL669648SCHEMBL78294524-Methyl-1-naphthoic acid, 97%AB1529

データベース識別子

CAS: 4488-40-8
PubChem CID: 3014285
DTXSID: DTXSID30196329
EC Number: 672-694-9
Nikkaji: J1.681.106H

物性

構造計算による物性

XLogP: 3.5
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: 14
形式電荷: 0
複雑度: 224

物理化学的性質

融点: 179 · 179-181 °C (lit.)
沸点: 387.4 · 387.4±11.0 °C(Predicted)
比重(密度): 1.222 · 1.222±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO、メタノール
外見: 個体
酸解離定数(Pka): 3.78 · 3.78±0.10(Predicted)
色: オフホワイト
InChI: InChI=1S/C12H10O2/c1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,1H3,(H,13,14)
InChIKey: SIVYRLBDAPKADZ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(C=CC=C2)=C(C)C=C1

化学的性質

化学的特性Off-White Solid

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 2 reports by companies from 2 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 (100%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
safety_code: 26-36/37/39

化学と産業

応用分野

使用4-Methyl-1-naphthoic acid may be used to synthesize:2-methyl-1-propyl-3-(4-methyl-1-naphthoyl)indole, JWH-1484-methyl-1-naphthylcarbinol1,4-dioxan-2-yl 4-methyl-1-naphthoate

一般的な説明4-Methyl-1-naphthoic acid is a naphthoic acid derivative