1,5-디메틸나프탈렌

1,5-Dimethylnaphthalene

HCID 11306CAS 571-61-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cccc2c(C)cccc12
InChIKey: SDDBCEWUYXVGCQ-UHFFFAOYSA-N
분자식: C12H12
평균 분자량: 156.22 g/mol
단동위원소 질량: 156.09390038

개요

1,5-dimethylnaphthalene is a dimethylnaphthalene.

이름 및 식별자

우선 이름: 1,5-Dimethylnaphthalene
IUPAC: 1,5-dimethylnaphthalene
현지명: 1,5-디메틸나프탈렌
영어명: 1,5-Dimethylnaphthalene
분자식: C12H12
분자량: 156.22

이름 및 동의어

1,5-DIMETHYLNAPHTHALENE571-61-9Naphthalene, 1,5-dimethyl-1,5-DMNUNII-60CM3233U9EINECS 209-338-5NSC 59388NSC-5938860CM3233U9DTXSID0060351CHEBI:48608RefChem:73497

이름 더 보기

1,5-디메틸나프탈렌1,5-Dimethylnaphthalene,99%1,5-Dimethylphthalene1,5-Dimethylnaphthalene >Phloroglucinol Impurity 1931,5-Dimethylnaphthalene in Cyclohexane1,5-Dimethylnaphthalene in Acetonitrile1.5-Dimethylnaphthalene 10mg [571-61-9]1,5-Dimethylnaphthalene@50 μg/mL in Toluene

Naphthalene, 1,5dimethylDTXCID5042166Naphthalene, 1,5-dimethyl-(8CI)Naphthalene, 1,5-dimethyl-(8CI)(9CI)209-338-5InChI=1/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2HSDDBCEWUYXVGCQ-UHFFFAOYSA-NMFCD00004038

데이터베이스 식별자

CAS: 571-61-9
PubChem CID: 11306
DTXSID: DTXSID0060351
ChEMBL: CHEMBL435106
ChEBI: CHEBI:48608
UNII: 60CM3233U9
EC Number: 209-338-5
Nikkaji: J116.787A

물성

구조 계산 물성

XLogP: 4.4
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 132

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Naphthalenes

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.22

Vapor Pressure0.0084 [mmHg]

Physical DescriptionWhite crystalline solid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 77 · 77-82 °C(lit.)
끓는 점: 265 · 265-266 °C(lit.)
밀도: 1.0464 · 1.0464 (estimate)
굴절률: 1.5956 · 1.5956 (estimate)
인화점: 265 · 265-266°C
저장 조건: Store at room temperature
물리적 상태: powder to crystal
색상: White to Orange to Green
수용성: 2.74 mg/L · 2.74mg/L(25℃)
BRN: 2039843 · 2039843
Henry's Law Constant: 2.8 · 2.8×10-2 mol/(m3Pa) at 25℃, Shiu and Mackay (1997)
LogP: 4.38 · 4.380
EPA: 1 · 1,5-Dimethylnaphthalene (571-61-9)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.

Warning

H315 (93%): 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 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationNaphthalene, 1,5-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Naphthalene.

Hazard Classes and CategoriesSkin Irrit. 2 (93%)

안전 데이터

wgk: 3
HS 번호: 2902.90.9000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

화학 및 산업

응용 분야

용도1,5-Dimethylnaphthalene is a polycyclic aromatic hydrocarbon that has been used in the study of structure-based QSAR model on cytochrome P450 2A6 inhibitors.