2,4-다이하이드록시벤조 산
2,4-Dihydroxybenzoic Acid
기본 정보
- CAS
89-86-1- 표준 SMILES
O=C(O)c1ccc(O)cc1O- InChIKey
UIAFKZKHHVMJGS-UHFFFAOYSA-N- 분자식
- C7H6O4
- 평균 분자량
- 154.12 g/mol
- 단동위원소 질량
- 154.02660867
개요
2,4-dihydroxybenzoic acid is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 4. It has a role as a flavouring agent, a plant metabolite and a human urinary metabolite. It is a dihydroxybenzoic acid, a monocarboxylic acid and a member of resorcinols. It is a conjugate acid of a 2,4-dihydroxybenzoate.
이름 및 식별자
- 우선 이름
- 2,4-Dihydroxybenzoic Acid
- IUPAC
- 2,4-dihydroxybenzoic acid
- 현지명
- 2,4-다이하이드록시벤조 산
- 영어명
- 2,4-Dihydroxybenzoic acid
- 분자식
- C7H6O4
- 분자량
- 154.12
이름 및 동의어
2,4-dihydroxybenzoic acid89-86-1beta-Resorcylic acid4-Hydroxysalicylic acid4-Carboxyresorcinolp-Hydroxysalicylic acidBenzoic acid, 2,4-dihydroxy-beta-Resorcinolic acidRESORCYLIC ACID, BETACoupler 320DTXSID0025074LU39SC9JYL
이름 더 보기
2,4-다이하이드록시벤조산2,4-다이하이드록시벤조산2,4-Dhba2,4-Dihydrox2,4-Dihydroxybenzoesure4-Dihydroxybenzoic acidSodium aminosalicylate Impurity 32,4-Dihydroxybenzoic Acid, ≥ 98.0%2,4-DIHYDROXYBENZOIC ACID / BETA-RESORCYLIC ACIDBRA
FEMA NO. 3798NSC-4740NSC-13564DTXCID205074RefChem:567952201-946-92,4-Resorcylic acid.beta.-Resorcylic acid
데이터베이스 식별자
- CAS
89-86-1- PubChem CID
- 1491
- DTXSID
DTXSID0025074- ChEMBL
CHEMBL328910- ChEBI
CHEBI:42094- UNII
- LU39SC9JYL
- EC Number
- 201-946-9
- Nikkaji
- J4.310I
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 77.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 157
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Aromatic Compounds
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCrystal structure
LogP
1.63
1.41
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
5.78 mg/mL at 25 °C
soluble in hot water, organic solvents, oils
soluble (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point309.00 to 310.00 °C. @ 760.00 mm Hg
Melting Point218 - 219 °C
Vapor Pressure0.0000021 [mmHg]
Physical Description
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (89.1%): 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 55 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 2,4-dihydroxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: 2,4-dihydroxybenzoic acid (EC: 201-946-9)
Benzoic acid, 2,4-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) > 800 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (89.1%)
안전 및 보호
Protective Action Criteria (PAC)
10 [mg/m3]
110 [mg/m3]
660 [mg/m3]
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- VH3708050
- HS 번호
- 29182990
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Uses
Used as a test reagent for iron and an intermediate (dyestuffs and drugs); [Merck Index] Used as flavoring agent or adjuvant; [FDA]
Synthetic Polymer MALDI Matrix Compounds
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 2,4-dihydroxy-: ACTIVE
응용 분야
출처Reported present in avocados, beer, red wine, roast coffee, sherry, smoked sausage and white wine
용도2,4-Dihydroxybenzoic acid is used in Intermediates, Plasticizers, Plastic and Rubber Products, a organic building block.
제조 방법
Prepared from resorcinol and potassium bicarbonate in glycerol or water by heating and passing carbon dioxide through the mixture.
상·하류 제품 정보
상류 원료
관련 반응
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