2,5-디하이드록시벤즈알데히드

2,5-Dihydroxybenzaldehyde

HCID 70949CAS 1194-98-5

기본 정보

표준 SMILES
O=Cc1cc(O)ccc1O
InChIKey
CLFRCXCBWIQVRN-UHFFFAOYSA-N
분자식
C7H6O3
평균 분자량
138.12 g/mol
단동위원소 질량
138.03169405

개요

2,5-dihydroxybenzaldehyde is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite, a Penicillium metabolite and a human metabolite.

이름 및 식별자

우선 이름
2,5-Dihydroxybenzaldehyde
IUPAC
2,5-dihydroxybenzaldehyde
현지명
2,5-디하이드록시벤즈알데히드
영어명
2,5-Dihydroxybenzaldehyde
분자식
C7H6O3
분자량
138.12

이름 및 동의어

2,5-Dihydroxybenzaldehyde1194-98-5GentisaldehydeBenzaldehyde, 2,5-dihydroxy-Gentisate aldehyde0Q83HDS90WCHEBI:28508NSC-72387DTXSID1061601RefChem:82873DTXCID9033503214-789-6
이름 더 보기
2,5-다이하이드록시벤즈알데히드2,5-디하이드록시벤즈알데히드2,5-디히드록시벤즈알데히드NSC 72387CyanohydroquinoneGENTISIC ALDEHYDE2,5-Dihydroxybenzald
MFCD00003333FORMYLHYDROQUINONE5-hydroxysalicylaldehyde2,5-dihydroxy-benzaldehydeCHEMBL243186GentisinaldehydeUNII-0Q83HDS90WBenzaldehyde, 2,5-dihydroxy-; Gentisaldehyde (6CI,7CI,8CI); 2,5-Dihydroxybenzaldehyde; 5-Hydroxysalicylaldehyde; Formylhydroquinone; NSC 72387

데이터베이스 식별자

CAS
1194-98-5
PubChem CID
70949
DTXSID
DTXSID1061601
ChEMBL
CHEMBL243186
ChEBI
CHEBI:28508
UNII
0Q83HDS90W
EC Number
214-789-6
Nikkaji
J7.451I

물성

구조 계산 물성

XLogP
1.2
극성 표면적
57.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
10

실험 및 물리화학적 성질

LogP · 2건

0.54

0.54

Solubility1.38E+04 mg/L @ 25 °C (exp)
Melting Point100.00 to 103.00 °C. @ 760.00 mm Hg
Physical DescriptionSolid
Collision Cross Section119.54 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점
97 · 97-99 °C (lit.)
끓는 점
213.5 °C · 213.5°C (rough estimate)
밀도
1.2667 · 1.2667 (rough estimate)
굴절률
1.4797 · 1.4797 (estimate)
저장 조건
30 °C · Store below +30°C.
용해도
13.8 g/l · 13.8g/l 수용성

화학적 성질

yellow to khaki-green crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzaldehyde, 2,5-dihydroxy-: 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
tsca
TSCA listed
HS 번호
29124990
risk_code
36/37/38-43
hazard_code
Xi
safety_code
26-36/37/39-37/39-26,37/39-36

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzaldehyde, 2,5-dihydroxy-: INACTIVE

응용 분야

용도2,5-Dihydroxybenzaldehyde (cas# 1194-98-5) is a compound useful in organic synthesis.

제조 방법 · 1건

Add 80 mmol of dry paraformaldehyde to a mixture of 12 mmol of the phenol derivative and 2.5 mmol of MgO nanocrystalline (0.1 g). Expose the resulting mixture under microwave irradiation with a power of 650 W. Monitor the progress of the reaction by thin layer chromatography (TLC) developed by n-hexane : ethyl acetate (8 : 2). Add 100 mL of sulfuric acid (15% w/w) to the reaction mixture and heated at 50 °C for 15 min. Cool the reaction mixture to room temperature. Extract the product by dichloromethane (2 x 50 mL). Dry the organic layer over anhydrous magnesium sulphate. Evaporate the solution resulting from filtration to obtain the crude product. Purify the other product by column chromatography using n-hexane : ethyl acetate (95 : 5 to 70 : 30).

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

추가 설명

정의ChEBI: 2,5-dihydroxybenzaldehyde is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite.

관련 반응

28건

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