기본 정보
- 표준 SMILES
Cc1ccc(O)c(O)c1- InChIKey
ZBCATMYQYDCTIZ-UHFFFAOYSA-N- 분자식
- C7H8O2
- 평균 분자량
- 124.14 g/mol
- 단동위원소 질량
- 124.05242949
이름 및 식별자
- 우선 이름
- 4-Methylcatechol
- IUPAC
- 4-methylbenzene-1,2-diol
- 영어명
- 4-Methylcatechol
- 분자식
- C7H8O2
- 분자량
- 124.14
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
452-86-8- PubChem CID
- 9958
- DTXSID
DTXSID5020861- ChEMBL
CHEMBL158766- ChEBI
CHEBI:17254- UNII
- 12GLI7JGB3
- EC Number
- 207-214-5
- Nikkaji
- J5.755J
물성
구조 계산 물성
- XLogP
- 1.4
- 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
- 92
실험 및 물리화학적 성질
LogP
1.37
1.37
Melting Point
65
65 °C
Physical Description
White or light brown solid; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
-0.28
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Kovats Retention Index
1246.1
1295.1;1293.6;1293;1293.4;1294
2727
Collision Cross Section
121 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
121.5 Ų [M-H]-
물리화학적 성질
- 녹는점
- 67 · 67-69 °C (lit.)
- 끓는 점
- 251 °C · 251 °C (lit.)
- 밀도
- 1.129 g/mL · 1.129 g/mL at 25 °C (lit.)
- 굴절률
- 1.5425 · 1.5425 (estimate)
- 인화점
- 140 °C · 140 °C
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 9.91 · 9.91±0.10(Predicted)
- 물리적 상태
- 분말 또는 덩어리
- 색상
- 흰색에서 갈색으로
- Specific Gravity
- 1.129 · 1.129
- 수용성
- 녹는
- BRN
- 636512 · 636512
- InChI
- 1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
- InChIKey
- ZBCATMYQYDCTIZ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(O)c(O)c1
- LogP
- 1.34 · 1.340 (est)
- NIST
- 1 · 1,2-Benzenediol, 4-methyl-(452-86-8)
- EPA
- 1 · 1,2-Benzenediol, 4-methyl- (452-86-8)
화학적 성질
white to brown powder or chunks
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (10.2%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (98.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, 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 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
규제 정보
안전 데이터
- wgk
- 3
- rtecs
- UX1915000
- ridadr
- 2811
- HS 번호
- 29072990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 6.1(b)
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.
응용 분야
용도4-Methylcatechol is used to synthesize antimicrobial, antioxidant. It also acts as effective inhibitor. It can be used to produce 4-bromo-5-methyl-pyrocatechol. It Increases Brain-Derived Neurotrophic Factor Content and mRNA Expression in Cultured Brain Cells and in Rat Brain In Vivo.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.
관련 반응
연결된 노트
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