메틸1-하이드록시-2-NAPHTHOATE

2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester

HCID 70358CAS 948-03-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc2ccccc2c1O
InChIKey: HMIBDRSTVGFJPB-UHFFFAOYSA-N
분자식: C12H10O3
평균 분자량: 202.21 g/mol
단동위원소 질량: 202.06299418

이름 및 식별자

우선 이름: 2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester
IUPAC: methyl 1-hydroxynaphthalene-2-carboxylate
현지명: 메틸1-하이드록시-2-NAPHTHOATE
영어명: Methyl 1-hydroxy-2-naphthoate
분자식: C12H10O3
분자량: 202.21

이름 및 동의어

Methyl 1-hydroxy-2-naphthoate948-03-82-Naphthalenecarboxylic acid, 1-hydroxy-, methyl esterEINECS 213-434-2DTXSID8061341RefChem:476595DTXCID9048938213-434-2methyl 1-hydroxynaphthalene-2-carboxylateMFCD000438231-HYDROXY-2-NAPHTHOIC ACID METHYL ESTER1-Hydroxy-2-naphthoic acid, methyl ester

이름 더 보기

메틸1-하이드록시-2-NAPHTHOATEAON METHYL ESTERRARECHEM AL BF 0359Methyl 1-hydroxy-2-naphthoate 98%1-HYDROXY-2-NAPTHOIC ACID METHYL ESTER1-hydroxy-2-naphthalenecarboxylicacimethylester1-hydroxynaphthalene-2-carboxylic acid methyl ester1-Hydroxy-2-naphthalenecarboxylic acid methyl ester

2-Naphthoic acid, 1-hydroxy-, methyl esterMethyl1-hydroxy-2-naphthoateSCHEMBL161927SCHEMBL2445411-Hydroxy-2-carbomethoxynaphthaleneAAA94803STL503159AKOS001443892

데이터베이스 식별자

CAS: 948-03-8
PubChem CID: 70358
DTXSID: DTXSID8061341
EC Number: 213-434-2
Nikkaji: J29.231A

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 239

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 76 · 76-80 °C (lit.)
끓는 점: 330.5 · 330.5±15.0 °C(Predicted)
밀도: 1.264 · 1.264±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): 8.09 · 8.09±0.50(Predicted)
InChI: InChI=1S/C12H10O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h2-7,13H,1H3
InChIKey: HMIBDRSTVGFJPB-UHFFFAOYSA-N
SMILES: C1(O)=C2C(C=CC=C2)=CC=C1C(OC)=O
EPA: 2 · 2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester (948-03-8)

안전 및 규제

GHS 분류

GHS Classification · 4건

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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2918290090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester: INACTIVE

응용 분야 · 2건

용도Methyl 1-hydroxy-2-naphthoate may be used as a starting reagent for the synthesis of axially chiral benzimidazole derivatives.It may also be employed in the synthesis of the following aza-mollugin derivatives: azamollugin2-desmethyl-azamollugin 2,2-didesmethyl-azamollugin

일반 설명The asymmetric unit of the crystal of methyl 1-hydroxy-2-naphthoate contains two independent planar molecules that exhibit intra-molecular hydrogen bonds. Methyl 1-hydroxy-2-naphthoate can be prepared from 1-hydroxy-2-naphthoic acid, via esterification.