CAS 608-25-3 2-Methylresorcinol (HCID 11843)

名称と識別子

優先名称: 2-Methylresorcinol
IUPAC: 2-methylbenzene-1,3-diol
現地名: 2-メチルレソルシノール
英語名: 2-Methylresorcinol
分子式: C7H8O2
分子量: 124.14

名称と別名

2-Methylresorcinol608-25-32-methylbenzene-1,3-diol2,6-Dihydroxytoluene1,3-Benzenediol, 2-methyl-2-Methyl-1,3-benzenediol2-Methyl-1,3-dihydroxybenzeneDTXSID0025571ORISTAR MRRODOL MRSNSC-6652432W7044A3T

名称をさらに表示

2-メチルレソルシノール2-メチル-1,3-ベンゼンジオール2,6-ジヒドロキシトルエン2-メチルレゾルシノール2-メチルベンゼン-1,3-ジオール2,6-トルエンジオール2－メチルレゾルシノ-ル2‐メチルレソルシノール2,6-ジヒドロキシ-1-メチルベンゼン2,6-ジヒドロキシトルエン標準品2-MR2-Methylresocinol2-methyl-3-benzenediolRodol MRP2,6-Dihydr

DTXCID005571RefChem:88387210-155-82-MethylresorcinResorcinol, 2-methyl-Toluene-2,6-diol1,3-DIHYDROXY-2-METHYLBENZENEMFCD00002271

データベース識別子

CAS: 608-25-3
PubChem CID: 11843
DTXSID: DTXSID0025571
ChEMBL: CHEMBL2332773
UNII: 32W7044A3T
EC Number: 210-155-8
Nikkaji: J71.615D

物性

構造計算による物性

XLogP: 1.6
極性表面積: 40.5 Å²
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
形式電荷: 0
複雑度: 82.9

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols

Cosmetics · 2 件

Cosmetic ingredients (2-Methylresorcinol) -> CIR (Cosmetic Ingredient Review)

Hair dyeing

SpringerMaterials PropertiesBoiling point

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionColorless to light brown solid; [EC: SCCP]

Collision Cross Section123.6 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0025571]

物理化学的性質

融点: 114 · 114-120 °C(lit.)
沸点: 264 °C · 264 °C(lit.)
比重(密度): 1.1006 · 1.1006 (rough estimate)
蒸気圧: 0.017 Pa · 0.017Pa at 20℃
屈折率: 1.4922 · 1.4922 (estimate)
闪点: 135 °C · 135°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 263 g/リットル · 263g/リットル
外見: ガラス状の不定形顆粒
酸解離定数(Pka): 1 · pK1:10.05;pK2:11.64 (25°C,μ=0.65)
色: 白い
水溶解度: 水およびメタノールに可溶。
BRN: 2042177 · 2042177
化粧品成分の機能: ヘアカラーリング
InChI: 1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3
InChIKey: ZTMADXFOCUXMJE-UHFFFAOYSA-N
SMILES: Cc1c(O)cccc1O
LogP: 1.58 at · 1.58 at 25℃
CAS データベース: 608 · 608-25-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,3-Benzenediol, 2-methyl-(608-25-3)
EPAの化学物質情報: 1 · 1,3-Benzenediol, 2-methyl- (608-25-3)

化学的性質

化学的特性White to off-white crystal powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.5% (1 of 192) of reports.

Danger

H301 (94.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 192 reports by companies from 23 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

Regulatory Information · 3 件

Chemical: 1,3-Benzenediol, 2-methyl-

Status: Active Update: 18-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5570

1,3-Benzenediol, 2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - 1,3-Benzenediol, 2-methyl-: Human health tier II assessment

Hazards Summary · 1 件

Irritating to skin and corrosive to eyes in rabbits; Considered a moderate skin sensitizer based on results from a mouse local lymph node assay; No evidence of teratogenicity or developmental toxicity; [EC: SCCP] Causes weight loss in 13-week oral studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Aldrich MSDS] See Resorcinol.

Hazard Classes and Categories · 2 件

Acute Tox. 3 (94.8%)

Acute toxicity - category 4

毒性情報

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

安全データ

wgk: 3
tsca: TSCA listed
rtecs: VH2009500
ridadr: UN 2811 6.1/PG 3
hs_code: 29072900
risk_code: 25-36/37/38-34-20/21/22
化審法: (3)-2766, (4)-57
hazard_code: T,C
safety_code: 26-36-45-37/39-28A-36/37/39-27
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Eye Dam. 1Skin Sens. 1B
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

Uses · 3 件

CIR ingredient: 2-Methylresorcinol

Used in oxidative and non-oxidative hair dye formulations; [EC: SCCP]

Dressing Hair [Category: Other]

Household ProductsInformation on 187 consumer products that contain 2-Methylresorcinol in the following categories is provided:

Use ClassificationCosmetics -> Hair dyeing

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

応用分野

使用2-Methylresorcinol is used in the preparation of aromatic benziporphyrins, tripyrrane analogs and C-5-bromo-2-hydroxyphenylcalix[4]-2-methylresorcinarene. Further, it is employed in oxidative and non-oxidative hair dye formulations.

一般的な説明The reaction between 2-methylresorcinol and 2-alkenals was studied to investigate the scavenging ability of m-diphenols for the 2-alkenals formed during lipid oxidation.

調製方法 · 1 件

製造方法Synthesis of 2-methylresorcinol: The synthetic routes to an alkylresorcinol that is partially alkylated at a position other than the 4th position on the aromatic ring are multistep and give low overall yields. For example, a 50% yield of a 2-methylresorcinol is obtained by hydrogenation of resorcinol and methylation of the resulting dihydroresorcinol to 2-methylcyclohexane-1,3-dione which on treatment with bromine is converted into 4,6-dibromo-2-methylresorcinol and finally hydrogenolysis of the dibromo derivative to produce the 2-methylresorcinol. Another example is that 5-methylresorcinol can be prepared by a five-step synthesis starting with p-toluidine or a four-step synthesis starting from ethyl crotonate. The five-step synthesis involves acetylation, two-step nitration, reductive hydrogenation, and hydrolysis.Literature source US04086281