기본 정보
- 표준 SMILES
COc1cccc(O)c1- InChIKey
ASHGTJPOSUFTGB-UHFFFAOYSA-N- 분자식
- C7H8O2
- 평균 분자량
- 124.14 g/mol
- 단동위원소 질량
- 124.0524295
개요
3-methoxyphenol is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a monomethoxybenzene and a member of phenols. It is functionally related to a resorcinol.
이름 및 식별자
- 우선 이름
- 3-Methoxyphenol
- IUPAC
- 3-methoxyphenol
- 영어명
- 3-Methoxyphenol
- 분자식
- C7H8O2
- 분자량
- 124.14
이름 및 동의어
3-METHOXYPHENOL150-19-6m-Methoxyphenol3-HydroxyanisolePhenol, 3-methoxy-m-Hydroxyanisolem-GuaiacolResorcinol monomethyl ether1-Hydroxy-3-methoxybenzeneResorcinol methyl etherPhenol, m-methoxy-DTXSID0022012
이름 더 보기
NSC 21735m-Methoxyphelmeta-guaiacol3-MethxoyphenolM-Hydroxyanisolm-methoxy-pheno
ORISTAR HOAHXB7441U87NSC-21735DTXCID302012CHEBI:52678RefChem:94655205-754-63-(methyloxy)phenol
데이터베이스 식별자
- CAS
150-19-6- PubChem CID
- 9007
- DTXSID
DTXSID0022012- ChEMBL
CHEMBL57891- ChEBI
CHEBI:52678- UNII
- HXB7441U87
- EC Number
- 205-754-6
- Nikkaji
- J2.030C
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 29.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 83
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Phenols
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.52
Flavoring AgentsEU Flavoring substances
Boiling Point471.2 °F
Melting Point<1.4 °F
Vapor Density1.131
Physical DescriptionAmber liquid with a sweet phenolic odor; [OSHA] Clear dark red liquid; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- -17 °C · -17 °C
- 끓는 점
- 113 · 113-115 °C/5 mmHg (lit.)
- 밀도
- 1.131 g/mL · 1.131 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.552(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 9.65 · 9.65(at 25℃)
- 색상
- 투명한 분홍색-붉은색에서 갈색까지
- 냄새
- 1 · 1.00?%?in?디프로필렌 글리콜에서. 페놀성
- 수용성
- 약간 용해됨
- BRN
- 1209898 · 1209898
- Henry's Law Constant
- 1.7 · 1.7×102 mol/(m3Pa) at 25℃, Abraham et al. (1994)
- 화장품 원료 기능
- 피부 컨디셔닝
- InChI
- 1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
- InChIKey
- ASHGTJPOSUFTGB-UHFFFAOYSA-N
- SMILES
- COc1cccc(O)c1
- LogP
- 1.34 · 1.340
- NIST
- 3 · 3-Methoxyphenol(150-19-6)
- EPA
- 3 · Phenol, 3-methoxy- (150-19-6)
화학적 성질
Clear pink red liquid
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Phenol, 3-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Methoxyphenol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A severe eye irritant; Causes flaccid paralysis without anesthesia, tremor, and muscle contraction or spasticity in oral lethal-dose studies of mice and rats; Causes liver and kidney changes and degenerative changes to brain in repeated-dose inhalation studies of guinea pigs; Human inhalation of 0.230 mg/m3 causes muscle weakness, headache, and irritability; [RTECS] A skin, eye, and mucous membrane irritant; Reportedly causes changes or disorders in menstrual cycles; [OSHA] An irritant that may cause serious eye injury; Harmful by ingestion and inhalation; Toxic by skin absorption; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (98.3%)
독성 정보
Toxicity DataLC50 (rat) = 11,500 mg/m3/4hr
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SL7524000
- ridadr
- UN 2810 6.1/PG 3
- 독성
- human,TCLo,inhalation,230ug/m3/22W (0.23mg/m3),BEHAVIORAL: IRRITABILITYBEHAVIORAL: MUSCLE WEAKNESSBEHAVIORAL: HEADACHE,Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(3), Pg. 108, 1972.
- HS 번호
- 29095090
- risk_code
- 20/21/22-36/38-41-36/37/38-43-36-22
- hazard_code
- Xn
- safety_code
- 26-36/37/39-46-37/39-24/25
- 포장분류
- III
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2
- 스토리지 클래스
- 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
UsesUsed as a flavoring agent; [EFSA] Methoxyphenols are used to make antioxidants and pharmaceuticals; [OSHA]
General Manufacturing InformationPhenol, 3-methoxy-: ACTIVE
응용 분야
용도A phenol derivative, 3-Methoxyphenol can be used as catalysts and as building blocks in synthesis of organic compounds such as antioxidants.
일반 설명3-Methoxyphenol is a phenolic aroma compound typically present in food and beverage products.
제조 방법
synthesis of 3-methoxyphenol: The 1 mole of resorcinol is treated rapidly with stirring, in a three-necked flask provided with a reflux condenser, stirrer, internal thermometer, and dropping funnel, with 1.25 mole of 10% sodium hydroxide. With vigorous stirring, 1 mole of dimethyl sulfate is added in such a way that the temperature remains below 40° C (water cooling). To complete the reaction and to destroy unchanged dimethyl sulfate, the mixture is then heated for 30 min on a boiling water bath. After cooling, the organic layer is separated off and the aqueous solution is extracted several times with ether. The combined organic phases are washed with dilute sodium carbonate and then with water, dried with calcium chloride, and fractionated. Unchanged resorcinol can be recovered by acidifying the aqueous reaction solution and the wash water and extracting them with ether. The yield of 3-methoxyphenol is 50%, b.p. 113-115 °C/5 mm; b.p. 144°C/25mm; n20/D 1.552; d=1.131 g/mL at 25 °C. Organicum. Practical Handbook of Organic Chemistry, by Heinz Becker, Werner Berger and Günter Domschke, Addison-Wesley Pub. Co, 206-207, (1973)
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상류 원료
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: 3-methoxyphenol is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It derives from a resorcinol.
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