3-Methylcatechol (HCID 340)

이름 및 식별자

우선 이름: 3-Methylcatechol
IUPAC: 3-methylbenzene-1,2-diol
영어명: 3-Methylcatechol
분자식: C7H8O2
분자량: 124.14

이름 및 동의어

3-methylcatechol3-methylbenzene-1,2-diol488-17-52,3-dihydroxytoluene1,2-Benzenediol, 3-methyl-1,2-Dihydroxy-3-methylbenzene2,3-Toluenediol3-Methyl-1,2-dihydroxybenzene0HUZ4Q9R8CCHEBI:18404NSC-66523RefChem:25867

이름 더 보기

NSC 66523-d32,3-Toluenediol-d3METHYLCATECHOL, 3-3-Methylcatechol-d33-Methylcatechol>

207-672-63-Methylpyrocatechol3-Methyl-1,2-benzenediolDihydroxytoluenePyrocatechol, 3-methyl-Catechol, 3-methyl-3-METHYL-BENZENE-1,2-DIOLMFCD00016435

데이터베이스 식별자

CAS: 488-17-5
PubChem CID: 340
DTXSID: DTXSID9060071
ChEMBL: CHEMBL1173328
ChEBI: CHEBI:18404
UNII: 0HUZ4Q9R8C
EC Number: 207-672-6
Nikkaji: J46.544E

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 40.5 Å²
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

Boiling Point241

Melting Point68

Kovats Retention Index · 2건

1263；1268.8；1263.5

2627

물리화학적 성질

녹는점: 65 · 65-68 °C(lit.)
끓는 점: 241 °C · 241 °C(lit.)
밀도: 1.1006 · 1.1006 (rough estimate)
굴절률: 1.5286 · 1.5286 (estimate)
인화점: 140 °C · 140 °C
저장 조건: 2 · 2-8°C
용해도: 아세토니트릴(약간 용해됨), 벤젠(약간 용해됨), 클로로포름(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.91 · 9.91±0.10(Predicted)
색상: 회색
수용성: 녹는
BRN: 774602 · 774602
Henry's Law Constant: 8.1 · 8.1×103 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES: Cc1cccc(O)c1O
LogP: 1.34 · 1.340 (est)
NIST: 1 · 1,2-Benzenediol, 3-methyl-(488-17-5)
EPA: 1 · 1,2-Benzenediol, 3-methyl- (488-17-5)

화학적 성질

brown-grey crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (14.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.9%): 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 48 reports by companies from 7 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 Information1,2-Benzenediol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (18.8%)；Acute Tox. 4 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (97.9%)；Acute Tox. 4 (14.6%)；STOT SE 3 (97.9%)

규제 정보

Regulatory Information1,2-Benzenediol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: UX1910000
ridadr: 2811
HS 번호: 29072990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
포장분류: III
위험 등급: 6.1(b)
기존화학 물질: KE-10873
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,2-Benzenediol, 3-methyl-: ACTIVE

응용 분야

용도A novel enzyme inhibitor agent

상·하류 제품 정보

하류 제품

6-메틸-2-피리딘카르복실산 2-Methoxy-3-methylphenol 4-에틸-1,3-디히드록시벤젠 푸르푸랄 1,4-Benzodioxin, 2-(chloromethyl)-2,3-dihydro-8-methyl-5-methyl-2,3-dihydro-1,4-benzodioxine 3-(사이클로헥스-2-에닐)-6-메틸벤젠-1,2-디올 4-메틸-1,3-벤조디옥솔 5-tert-부틸-3-메틸피로카테콜 3-메틸-5-니트로벤젠-1,2-디올

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

추가 설명

정의ChEBI: A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.