기본 정보
- 표준 SMILES
Cc1cc(O)cc(O)c1- InChIKey
OIPPWFOQEKKFEE-UHFFFAOYSA-N- 분자식
- C7H8O2
- 평균 분자량
- 124.14 g/mol
- 단동위원소 질량
- 124.0524295
개요
Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.
이름 및 식별자
- 우선 이름
- Orcinol
- IUPAC
- 5-methylbenzene-1,3-diol
- 현지명
- 오르시놀
- 영어명
- Orcinol
- 분자식
- C7H8O2
- 분자량
- 124.14
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
504-15-4- PubChem CID
- 10436
- DTXSID
DTXSID2060123- ChEMBL
CHEMBL110059- ChEBI
CHEBI:16536- UNII
- 534PMB3438
- EC Number
- 207-984-2
- Nikkaji
- J6.215D
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 82.9
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 106 · 106-112 °C(lit.)
- 끓는 점
- 290 °C · 290 °C
- 밀도
- 1.29 · 1.2900
- 굴절률
- 1.4922 · 1.4922 (estimate)
- 인화점
- 159 °C · 159 °C
- 저장 조건
- 20 °C · Store at <= 20°C.
- 용해도
- 80 g/L · 80g/L
- 산도 계수 (pKa)
- 9.56 · 9.56±0.10(Predicted)
- 물리적 상태
- 결정질 분말 또는 결정
- 색상
- 분홍빛 회색에서 분홍빛 갈색까지
- 수용성
- 80 g/L · 80g/L
- Merck
- 14 · 14,6864
- BRN
- 1071903 · 1071903
- 안정성
- 흡습성
- InChI
- 1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
- InChIKey
- OIPPWFOQEKKFEE-UHFFFAOYSA-N
- SMILES
- Cc1cc(O)cc(O)c1
- LogP
- 1.221 · 1.221 (est)
- NIST
- 3 · 3,5-Dihydroxytoluene(504-15-4)
- EPA
- 1 · 1,3-Benzenediol, 5-methyl- (504-15-4)
화학적 성질
pink-grey to pink-brown powder or crystals.
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 66 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1,3-Benzenediol, 5-methyl-
Orcinol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes convulsions and coma in subcutaneous lethal-dose studies of guinea pigs and rats; [RTECS] A skin and strong eye irritant; Harmful by ingestion; Prolonged or repeated exposure may cause eye injury; [Sigma-Aldrich MSDS] See 2-Methyl-1,4-hydroquinone, 1,3-Benzenediol, 2-methyl-, Resorcinol, and Cresol, all isomers.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VH2100000
- ridadr
- 2811
- 독성
- LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- HS 번호
- 29072900
- risk_code
- 22-36/37/38-41-37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 22-26-36-37/39
- 포장분류
- III
- 기존화학 물질
- KE-23458
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
용도 및 제조
응용 분야
용도Orcinol can be used to synthesize:Orcinol-containing azacryptands for use in optical amplifiers and light-emitting devices.Ternary co-crystal with 4,4′-bipyridine.Low-density carbon aerogels in the presence of formaldehyde.PEG-orcinol coumarins with potent tyrosinase inhibitory activity.
제조 방법
Orcinol has been isolated from numerous lichen fungi (Robiquet, 1829) and can be synthesized by decarboxylation of orsellinic acid in Umbilicaria papulosa and Gliocladium roseum (Pettersson, 1965; Mosbach and Ehrensvard, 1966).Orcinol was first prepared by dehydroacetic acid, a conversion that involved ring-opening of the pyrone to a triketone. This early experiment helped establish the rich condensation chemistry of polyketides. It can be obtained by fusing extract of aloes with potash, followed by acidification.US3865884A: Preparation of orcinol
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.
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