3,5-Dichloroanisole

HCID 36588

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기본 정보

CAS: 33719-74-3
표준 SMILES: COc1cc(Cl)cc(Cl)c1
InChIKey: SSNXYMVLSOMJLU-UHFFFAOYSA-N
분자식: C7H6Cl2O
평균 분자량: 177.02 g/mol
단동위원소 질량: 175.97957017

이름 및 식별자

우선 이름: 3,5-Dichloroanisole
IUPAC: 1,3-dichloro-5-methoxybenzene
영어명: 3,5-Dichloroanisole
분자식: C7H6Cl2O
분자량: 177.03

이름 및 동의어

3,5-Dichloroanisole33719-74-31,3-Dichloro-5-methoxybenzeneSSNXYMVLSOMJLU-UHFFFAOYSA-DTXSID80187404EINECS 251-655-6RefChem:4867521,3Dichloro5methoxybenzeneDTXCID50109895251-655-6InChI=1/C7H6Cl2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3MFCD00000589

이름 더 보기

3.5-Dichloroan3,5-DICHLORANISOL3,5-Dichloroanisole 98%3,5-Dichloroanisole,98%3,5-Dichlorobenzyl etherTOLCLOFOS-METHYL PESTANAL, 250 MG1,3-Dichloro-5-methoxybenzene - [D94412]

1,3-Dichloro-5-methoxy-benzeneBenzene, 1,3-dichloro-5-methoxy-Benzene, 3,5-dichloro-1-methoxy-SCHEMBL12015243PS-52453,5-dichloro a3,5-dichloro anisole3,5-DICHLOROANISOL

데이터베이스 식별자

CAS: 33719-74-3
PubChem CID: 36588
DTXSID: DTXSID80187404
EC Number: 251-655-6
Nikkaji: J88.881H

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 9.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 97.8

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Halogenated Anisoles

SpringerMaterials PropertiesChemical shift

LogP3.74

Vapor Pressure0.16 [mmHg]

Physical DescriptionWhite crystalline powder; [Acros Organics MSDS]

물리화학적 성질

녹는점: 39 · 39-41 °C (dec.) (lit.)
끓는 점: 97 °C · 97°C 7,6mm
밀도: 1.289 · 1.289±0.06 g/cm3(Predicted)
인화점: 223 °F · 223 °F
저장 조건: Refrigerator
용해도: 클로로포름, 아세트산에틸(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 황백색까지
BRN: 1936395 · 1936395
Henry's Law Constant: 2.3 · 2.3×10-3 mol/(m3Pa) at 25℃, Pfeifer et al. (2001)
InChI: 1S/C7H6Cl2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
InChIKey: SSNXYMVLSOMJLU-UHFFFAOYSA-N
SMILES: COc1cc(Cl)cc(Cl)c1
NIST: 3 · Benzene, 3,5-dichloro-1-methoxy-(33719-74-3)

화학적 성질

White to yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.

유해성 정보

Hazards SummaryAn irritant; [Acros Organics MSDS] See Anisole.

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29093090
risk_code: 36/37/38-20/22
hazard_code: Xn
safety_code: 22-24/25-37/39-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3,5-Dichloroanisole, is a chlorinated anisole derivative, possessing possible antibacterial activity. It is also an organic building block that can be used for the synthesis of chlorinated chemical compounds, such as polychlorinated dibenzofurans (PCDD/F).

일반 설명3,5-Dichloroanisole on nitration under mild conditions yields 3,5-dichloro-2,4,6-trinitroanisole. The 35Cl Nuclear Quadrupole Resonance (NQR) frequency and spin lattice relaxation time in 3,5-dichloroanisole has been measured.