3-メチルカテコール

3-Methylcatechol

HCID 340CAS 488-17-5
部分構造検索類似構造を探す

基本情報

標準SMILES
Cc1cccc(O)c1O
InChIKey
PGSWEKYNAOWQDF-UHFFFAOYSA-N
分子式
C7H8O2
平均分子量
124.14 g/mol
単同位体質量
124.05242949

名称と識別子

優先名称
3-Methylcatechol
IUPAC
3-methylbenzene-1,2-diol
現地名
3-メチルカテコール
英語名
3-Methylcatechol
分子式
C7H8O2
分子量
124.14

名称と別名

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
名称をさらに表示
3-メチルカテコール1,2-ジヒドロキシ-3-メチルベンゼン3-メチル-1,2-ジヒドロキシベンゼン3-メチルピロカテコール3-メチル-1,2-ベンゼンジオール3-メチルベンゼン-1,2-ジオール3-メチルカテコ-ル2,3-ジヒドロキシトルエンメチルカテコール, 3-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

データベース識別子

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

物性

構造計算による物性

XLogP
1.8
極性表面積
40.5 Ų
水素結合供与体数
2
水素結合受容体数
2
回転可能結合数
0
重原子数
9

実験および物理化学的性質

Boiling Point241
Melting Point68
Kovats Retention Index · 2 件

1263；1268.8；1263.5

2627

物理化学的性質

融点
65 · 65-68 °C(lit.)
沸点
241 °C · 241 °C(lit.)
比重(密度)
1.1006 · 1.1006 (rough estimate)
屈折率
1.5286 · 1.5286 (estimate)
闪点
140 °C · 140 °C
貯蔵温度
2 · 2-8°C

化学的性質

化学的特性brown-grey crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

法規制情報

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

安全データ

wgk
3
tsca
TSCA listed
rtecs
UX1910000
ridadr
2811
hs_code
29072990
risk_code
36/37/38

化学と産業

用途と製造

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

応用分野

使用A novel enzyme inhibitor agent

上流・下流製品情報

サプライヤー50 社

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]

補足説明

定義ChEBI: 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.

関連反応

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