6-Methoxy-1-naphthoic acid

HCID 4413708CAS 36112-61-5

기본 정보

표준 SMILES: COc1ccc2c(C(=O)O)cccc2c1
InChIKey: WRZAWKSSADRYTA-UHFFFAOYSA-N
분자식: C12H10O3
평균 분자량: 202.21 g/mol
단동위원소 질량: 202.06299418

이름 및 식별자

우선 이름: 6-Methoxy-1-naphthoic acid
IUPAC: 6-methoxynaphthalene-1-carboxylic acid
영어명: 6-METHOXY-1-NAPHTHOIC ACID
분자식: C12H10O3
분자량: 202.21

이름 및 동의어

6-Methoxy-1-naphthoic acid36112-61-5DTXSID00403012RefChem:308704DTXCID603538676-methoxynaphthalene-1-carboxylic AcidMFCD000903316-methoxynaphthoic acid1-Naphthalenecarboxylic acid, 6-methoxy-6-methoxy-1-naphthalenecarboxylic acidSCHEMBL25102036-methoxynaphthalenecarboxylic acid

이름 더 보기

Methoxy naphthoic acid6-Methoxy-1-naphthoicaci6-METHOXY-1-NAPHTHOIC ACID 6-6-Methoxy-5-iodo-1-cyanonapthaleneNaphthoic Acid Impurity 4 (2-Naphthoic Acid)

SCHEMBL31613816ALBB-025494SBB072323AKOS015961090AC-17616-methoxy-naphthalene-1-carboxylic acidDS-17191ST096314

데이터베이스 식별자

CAS: 36112-61-5
PubChem CID: 4413708
DTXSID: DTXSID00403012
EC Number: 985-020-6
Nikkaji: J2.307.283A

물성

구조 계산 물성

XLogP: 3.1
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

물리화학적 성질

녹는점: 180 · 180-180.5 °C
끓는 점: 403.3 · 403.3±18.0 °C(Predicted)
밀도: 1.263 · 1.263±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.66 · 3.66±0.10(Predicted)
InChI: InChI=1S/C12H10O3/c1-15-9-5-6-10-8(7-9)3-2-4-11(10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey: WRZAWKSSADRYTA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(C=C(OC)C=C2)=CC=C1

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.