CAS 14268-66-7 1,3-Benzodioxol-5-amine (HCID 84310)

名称と識別子

優先名称: 1,3-Benzodioxol-5-amine
IUPAC: 1,3-benzodioxol-5-amine
現地名: 3,4-メチレンジオキシアニリン
英語名: 3,4-(Methylenedioxy)aniline
分子式: C7H7NO2
分子量: 137.14

名称と別名

14268-66-73,4-(Methylenedioxy)aniline1,3-Benzodioxol-5-amineBenzo[d][1,3]dioxol-5-amine3,4-Methylenedioxyaniline5-Amino-1,3-benzodioxole4-Amino-1,2-methylenedioxybenzene5-AminobenzodioxoleMethylenedioxyaniline1-Amino-3,4-methylenedioxybenzeneAniline, 3,4-(methylenedioxy)-1-Amino-3,4-dimethylenedioxybenzene

名称をさらに表示

3,4-メチレンジオキシアニリン3,4-(メチレンジオキシ)アニリン5-アミノ-1,3-ベンゾジオキソール1,3-ベンゾジオキソール-5-アミン4-アミノ-1,2-メチレンジオキシベンゼン3,4‐(メチレンジオキシ)アニリン3,4-(メチレンジオキシ)アニリン, 98+%2H-1,3-ベンゾジオキソール-5-アミン1,3-ベンゾジオキソール-5-イルアミンenedioxy)aniLAKOS BBS-00004239Paroxetine Impurity 625-Amino-1,3-benzodioxo4-aMino-1,3-benzodioxole3,4-Methylendioxyaniline

NSC 155176EINECS 238-161-61,2-(Methylenedioxy)-4-aminobenzeneNSC-1551761,3-benzodioxolan-6-amine(BENZO[1,3]DIOXOL-5-YL)AMINE2Q750587K8DTXSID8065743

データベース識別子

CAS: 14268-66-7
PubChem CID: 84310
DTXSID: DTXSID8065743
UNII: 2Q750587K8
EC Number: 238-161-6
Nikkaji: J25.385E

物性

構造計算による物性

XLogP: 0.9
極性表面積: 44.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 129

実験および物理化学的性質

Physical DescriptionDark brown flakes; [Aldrich MSDS]

物理化学的性質

融点: 39 · 39-41 °C(lit.)
沸点: 144 °C16 · 144 °C16 mm Hg(lit.)
比重(密度): 1.2528 · 1.2528 (rough estimate)
屈折率: 1.503 · 1.5030 (estimate)
闪点: 289 °F · 289 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 4.78 · 4.78±0.20(Predicted)
外見: 低融点固体
色: ダークブラウンからブラック
水溶解度: わずかに溶ける
BRN: 4919 · 4919
化粧品成分の機能: ヘアカラーリング
InChI: 1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2
InChIKey: XGNXYCFREOZBOL-UHFFFAOYSA-N
SMILES: Nc1ccc2OCOc2c1
CAS データベース: 14268 · 14268-66-7(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,3-Benzodioxol-5-amine(14268-66-7)
EPAの化学物質情報: 1 · 1,3-Benzodioxol-5-amine (14268-66-7)

化学的性質

化学的特性dark brown to black low melting solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (15.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (13.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (96.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (96.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (13.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (86.3%): 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 51 reports by companies from 11 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 Information · 2 件

Chemical: 1,3-Benzodioxol-5-amine

3,4-Methylenedioxyaniline: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Chemicals with limited data availability that may be used in hair dyes overseas: Human health tier II assessment；IMAP assessments - 1,3-Benzodioxol-5-amine: Environment tier I assessment

Hazards SummaryAn irritant; May cause methemoglobinemia; [Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (15.7%)；Acute Tox. 4 (13.7%)；Skin Irrit. 2 (96.1%)；Eye Irrit. 2 (96.1%)；Acute Tox. 4 (13.7%)；STOT SE 3 (86.3%)

毒性情報

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

法規制情報

Regulatory Information · 2 件

Chemical: 1,3-Benzodioxol-5-amine

3,4-Methylenedioxyaniline: 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
hs_code: 29329970
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationCosmetics -> Hair dyeing

General Manufacturing Information1,3-Benzodioxol-5-amine: INACTIVE

応用分野 · 1 件

使用3,4-(Methylenedioxy)aniline is an pharmaceutically important aniline derivative. It undergoes N-alkylation with cyclic secondary alkylamines in the presence of Shvo catalyst to yield N-arylpyrrolidines. 3,4-(Methylenedioxy)aniline was used in the synthesis of γ-glutamylanilides.

調製方法

純化方法Crystallise the base from pet ether and/or distil it in a vacuum. The hydrochloride has m 198o(dec). [Sonn & Benirschke Chem Ber 54 1734 1921, Beilstein 19 H 328, 19 II 341, 19 III/IV 4056.]