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3,5-Dihydroxybenzyl alcohol

HCID 34661
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
29654-55-5
표준 SMILES
OCc1cc(O)cc(O)c1
InChIKey
NGYYFWGABVVEPL-UHFFFAOYSA-N
분자식
C7H8O3
평균 분자량
140.14 g/mol
단동위원소 질량
140.04734411

개요

5-(hydroxymethyl)benzene-1,3-diol is a member of resorcinols.

이름 및 식별자

우선 이름
3,5-Dihydroxybenzyl alcohol
IUPAC
5-(hydroxymethyl)benzene-1,3-diol
영어명
3,5-Dihydroxybenzyl alcohol
분자식
C7H8O3
분자량
140.14

이름 및 동의어

3,5-Dihydroxybenzyl alcohol29654-55-51,3-Benzenediol, 5-(hydroxymethyl)-BENZYL ALCOHOL, 3,5-DIHYDROXY-DTXSID30183830N93GGY9WECRefChem:91546DTXCID70106321249-751-85-(Hydroxymethyl)benzene-1,3-diol5-(Hydroxymethyl)-1,3-benzenediol5-(Hydroxymethyl)resorcinol
이름 더 보기
2-(hydroxymethyl)benzene-1,4-diol3,5-DihydroxybenzylRARECHEM AL BD 02523,5-dihydroxy Methanol3,5-Dihydroxybenzyl alchydroxyMethyl)resorcinol3-dihidroxybenzylalcohol5-Dihydroxybenzylalcohol3,5-dihidroxybenzylalcohol
MFCD000168673,5-DihydroxybenzylalcoholEINECS 249-751-83,5-dihydroxy benzyl alcohol5-HYDROXYMETHYLBENZENE-1,3-DIOLCHEMBL40766145-hydroxymethyl-benzene-1,3-diol3,5-Dihydroxybenzyl alcohol, 99%

데이터베이스 식별자

CAS
29654-55-5
PubChem CID
34661
DTXSID
DTXSID30183830
ChEMBL
CHEMBL4076614
ChEBI
CHEBI:214756
UNII
N93GGY9WEC
EC Number
249-751-8
Nikkaji
J41.852H

물성

구조 계산 물성보충 중

XLogP
0.3
극성 표면적
60.7 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
10
형식 전하
0
복잡도
95

물리화학적 성질

녹는점
182 · 182-186 °C (dec.) (lit.)
끓는 점
216.62 °C · 216.62°C (rough estimate)
밀도
1.2127 · 1.2127 (rough estimate)
굴절률
1.4638 · 1.4638 (estimate)
저장 조건
2 · Inert atmosphere,2-8°C
용해도
DMSO, 메탄올에 용해됩니다.
물리적 상태
결정성 분말
산도 계수 (pKa)
9.23 · 9.23±0.10(Predicted)
색상
미색에서 베이지색 핑크 또는 회색
BRN
2326351 · 2326351
InChI
InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2
InChIKey
NGYYFWGABVVEPL-UHFFFAOYSA-N
SMILES
C1(O)=CC(CO)=CC(O)=C1

화학적 성질

White to light yellow crystal powder

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,3-Benzenediol, 5-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
3
rtecs
DO1400000
독성
mouse,LD50,intravenous,750mg/kg (750mg/kg),British Journal of Pharmacology and Chemotherapy. Vol. 22, Pg. 221, 1964.
HS 번호
29052900
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-37/39
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스
11 - Combustible Solids

화학 및 산업

응용 분야 · 3건

개요3,5-dihydroxybenzyl alcohol: a kind of critical medicine intermediate and chemical intermediate3,5-Dihydroxybenzyl alcohol is a colourless product with a melting point of 182~186℃. It is soluble in water, ethanol, ether, THF and other polar solvents. This compound is a vital pharmaceutical and chemical intermediate and an essential raw material for organic synthesis. It can be used as a raw material to prepare pseudo-choleretic drugs with intellectual property rights in my country, such as pseudo-amyloid, bonicon, bromoprim, and resveratrol. It has antibacterial, anti-inflammatory, anti-tumour, antioxidant, anti-shock, and coronary heart disease prevention and treatment biological activities. It is mainly isolated from Veratrum ussuri and Veratrum hairy spike produced in Northeast China; it can also be used to synthesize pharmaceutical intermediates such as 3,5-dihydroxybenzaldehyde and 3,5-dihydroxybenzoyl ethyl ketone, and can also be used as an additive in the field of fine chemicals such as daily chemicals.

용도3,5-Dihydroxybenzyl Alcohol is a used as a dendrimer building block.

일반 설명Aggregation behavior of 3,5-dihydroxybenzyl alcohol based dendritic polymers has been investigated by dynamic light scattering and transmission electron microscopy. Preparation of dendritic polyether macromolecules based on 3, 5-dihydroxybenzyl alcohol building block and having carboxylate groups as chain-ends has been described.

상·하류 제품 정보

상류 원료

3,5-Dihydroxybenzoic acid1,2-다이메톡시에테인나트륨 붕소수화물삼불화붕소 디에틸 에테르

하류 제품

3,5-Dibenzyloxybenzyl alcohol

관련 반응

15건
반응 기록 만들기
HRID 283254 반응식
HRID 283254반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 322606 반응식
HRID 322606반응물로uspto-grants-2001_04
HRID 678308 반응식
HRID 678308반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 695169 반응식
HRID 695169반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 1178456 반응식
HRID 1178456반응물로uspto-grants-2007_10
HRID 1243674 반응식
HRID 1243674반응물로uspto-grants-2006_10
HRID 1295545 반응식
HRID 1295545반응물로uspto-grants-2007_07
HRID 1531933 반응식
HRID 1531933반응물로uspto-grants-2001_03
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