uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05728835
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IDENTITY
结构与身份
- 标准SMILES
- Nc1ccc2c(c1)OCO2
- InChIKey
- XGNXYCFREOZBOL-UHFFFAOYSA-N
- 分子式
- C7H7NO2
- 平均分子量
- 137.14 g/mol
- 单同位素质量
- 137.04767847
COMPUTED
结构计算性质
- XLogP
- 0.9
- 极性表面积
- 44.5 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 0
- 重原子
- 10
- 形式电荷
- 0
- 复杂度
- 129
PROPERTIES
实验与物化性质
Physical Description
Dark brown flakes; [Aldrich MSDS]
GHS
GHS分类
GHS Classification
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.
HAZARDS
危害信息
Regulatory Information
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 Information
IMAP 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 Summary
An irritant; May cause methemoglobinemia; [Aldrich MSDS]
Hazard Classes and Categories
Acute 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%)
TOXICITY
毒理信息
Adverse Effects
Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
REGULATORY
法规信息
Regulatory Information
Chemical: 1,3-Benzodioxol-5-amine
3,4-Methylenedioxyaniline: Does not have an individual approval but may be used under an appropriate group standard
USES
用途与制造
Use Classification
Cosmetics -> Hair dyeing
General Manufacturing Information
1,3-Benzodioxol-5-amine: INACTIVE
ALIASES
名称与别名
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-dimethylenedioxybenzeneNSC 155176EINECS 238-161-61,2-(Methylenedioxy)-4-aminobenzeneNSC-1551761,3-benzodioxolan-6-amine(BENZO[1,3]DIOXOL-5-YL)AMINE2Q750587K8DTXSID8065743
REACTIONS
参与反应
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