3,5-Dichlorobenzylic alcohol

HCID 43236CAS 60211-57-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: OCc1cc(Cl)cc(Cl)c1
InChIKey: VSNNLLQKDRCKCB-UHFFFAOYSA-N
분자식: C7H6Cl2O
평균 분자량: 177.02 g/mol
단동위원소 질량: 175.97957017

개요

(3,5-Dichlorophenyl)methanol is a dichlorobenzene.

이름 및 식별자

우선 이름: 3,5-Dichlorobenzylic alcohol
IUPAC: (3,5-dichlorophenyl)methanol
영어명: 3,5-Dichlorobenzyl alcohol
분자식: C7H6Cl2O
분자량: 177.03

이름 및 동의어

3,5-DICHLOROBENZYL ALCOHOL60211-57-63,5-Dichlorobenzylic alcoholEINECS 262-109-1DTXSID10208959RefChem:486759DTXCID10131450262-109-1(3,5-Dichlorophenyl)methanolBenzenemethanol, 3,5-dichloro-MFCD000046343,5-Dichlorobenzylalcohol

이름 더 보기

BUTTPARK 154\18-27RARECHEM AL BD 00573,5-Dichlorbenzylalkohol3,5-DICHOLORBENZYLALCOHOL3,5-Dichlorobenzoyl alcoholNafamostat Mesylate Monomer3, 5-Dichlorobenzyl alcohal

3.5-dichlorobenzyl alcohol(3,5-dichlorophenyl)methan-1-ol3,5-DICHLOROBENZENEMETHANOL3,5-dichlorophenylmethanolBionet2_000905SCHEMBL92904(3,5-Dichlorophenyl)-methanolorb3031510

데이터베이스 식별자

CAS: 60211-57-6
PubChem CID: 43236
DTXSID: DTXSID10208959
ChEBI: CHEBI:194743
EC Number: 262-109-1
Nikkaji: J90.093A

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 97.8

실험 및 물리화학적 성질

LogP2.9

물리화학적 성질

녹는점: 79 · 79-82 °C (lit.)
끓는 점: 251.88 °C · 251.88°C (rough estimate)
밀도: 1.297 · 1.2970 (rough estimate)
굴절률: 1.557 · 1.5570 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 결정성 분말
산도 계수 (pKa): 13.79 · 13.79±0.10(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 1936389 · 1936389
InChI: InChI=1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
InChIKey: VSNNLLQKDRCKCB-UHFFFAOYSA-N
SMILES: C1(CO)=CC(Cl)=CC(Cl)=C1
NIST: 3 · 3,5-Dichlorobenzyl alcohol(60211-57-6)

화학적 성질

white to light yellow crystal powder

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 7 reports by companies from 3 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
HS 번호: 29062990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 36/37/39-26-22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3,5-Dichlorobenzyl alcohol was used in the preparation of 3,5-dichlorophenylacetonitrile via reaction with boiling SOCl2, followed by reaction with NaCN. It was also used in the synthesis of tert-butyl 2-cyano-3-(3,5-dichlorophenyl)-propanoate via Iridium-catalysed alkylation of tert-butyl cyanoacetate.