4-Methylcatechol

HCID 9958CAS 452-86-8

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

4-Methylcatechol452-86-84-methylbenzene-1,2-diol3,4-DihydroxytolueneHomocatechol4-Methyl-1,2-benzenediolHomopyrocatecholp-Methylcatechol1,2-Benzenediol, 4-methyl-Toluene-3,4-diol1,2-Dihydroxy-4-methylbenzenep-Methylpyrocatechol
이름 더 보기
4-METHYLPYROCATECHOL4-Methycatechol4-Methylcatehol
4-Methyl-1,2-dihydroxybenzenePyrocatechol, 4-methyl-2-Hydroxy-4-methylphenolDTXSID5020861CHEBI:1725412GLI7JGB3DTXCID30861NSC-17489

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

실험 및 물리화학적 성질

LogP · 2건

1.37

1.37

Boiling Point251
Melting Point · 2건

65

65 °C

Vapor Pressure0.0028 [mmHg]
Physical Description · 2건

White or light brown solid; [Alfa Aesar MSDS]

Solid

Ionization Efficiency · 6건

Positive

-0.28

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

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

화학적 성질

white to brown powder or chunks

안전 및 규제

GHS 분류

GHS Classification · 5건

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

Regulatory Information4-Methylcatechol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Harmful by inhalation; Toxic by ingestion and skin absorption; [Alfa Aesar MSDS] See Catechol.
Hazard Classes and CategoriesAcute Tox. 4 (11.9%);Acute Tox. 4 (10.2%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);STOT SE 3 (98.3%)

규제 정보

Regulatory Information4-Methylcatechol: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk
3
rtecs
UX1915000
ridadr
2811
HS 번호
29072990
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

약리 정보

Metabolism/Metabolites4-methyl-hydroquinone is a known human metabolite of 4-Methylphenol.
MeSH Pharmacological Classification · 3건

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 · 1건

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.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
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]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]

추가 설명

정의ChEBI: A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.

관련 반응

43건

연결된 노트

불러오는 중…