基本情報
- CAS
96-96-8- 標準SMILES
COc1ccc(N)c([N+](=O)[O-])c1- InChIKey
QFMJFXFXQAFGBO-UHFFFAOYSA-N- 分子式
- C7H8N2O3
- 平均分子量
- 168.15 g/mol
- 単同位体質量
- 168.05349212
概要
4-methoxy-2-nitroaniline is a substituted aniline that is 3-nitroanisole in which the hydrogen para to the methoxy group is replaced by an amino group. It is a member of 3-nitroanisoles and a substituted aniline.
名称と識別子
- 優先名称
- 4-Methoxy-2-nitroaniline
- IUPAC
- 4-methoxy-2-nitroaniline
- 現地名
- 4-メトキシ-2-ニトロアニリン
- 英語名
- Azoic Diazo Component 1
- 分子式
- C7H8N2O3
- 分子量
- 168.15
名称と別名
4-Methoxy-2-nitroaniline96-96-82-Nitro-4-methoxyaniline4-Amino-3-nitroanisoleFast Bordeaux GP3-Nitro-4-aminoanisoleFast Bordeaux GP Basep-Anisidine, 2-nitro-Azobase NASDevol Bordeaux BBordeaux GP BaseBordeaux GP Salt
名称をさらに表示
4-メトキシ-2-ニトロアニリンファーストボルドーGPベースアゾイックDC1(ベース)C.I.アゾイックジアゾコンポーネント1(ベース)2-ニトロ-p-アニシジン4-メトキシ-2-ニトロベンゼンアミンダイトーボルドーベースGP2-ニトロ-4-(メトキシ)アニリン3-ニトロ-4-アミノアニソールファーストボルドーGP-Tベース2-ニトロ-4-メトキシアニリンカコーボルドーGPベーススガイファーストボルドーGPベース4メトキシ2ニトロアニリン２ニトロｐアニシジン1-アミノ-4-メトキシ-2-ニトロベンゼン2‐ニトロ‐P‐アニシジン2-ニトロ?P-アニシジン4-アミノ-3-ニトロアニソール4-メトキシ-2-ニトロアニリン, 99%2-NITRO-P-ANISIDINE2-Nitro-p-anisidine (NH2=1)4-methoxy-2-nitroanilin4-METHOXY-2-NITRO-PHENYLAMINEBenzenamine, 4-methoxy-2-nitro-Bordea
Bordeaux Base NGPBordeaux Salt NGPFast Bordeaux GDNFast Bordeaux GP SaltKako Bordeaux GP BaseAzofix Bordeaux GPDaito Bordeaux Base GPDiabase Bordeaux GP
データベース識別子
- CAS
96-96-8- PubChem CID
- 66793
- DTXSID
DTXSID3044750- ChEMBL
CHEMBL3184419- ChEBI
CHEBI:48973- UNII
- 1UYX3YYQ1G
- EC Number
- 202-547-2
- Nikkaji
- J96.208B
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 81.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 169
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP1.86
Vapor Pressure0.000319 [mmHg]
Physical Description
CBI
Orange powder; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 123 · 123-126 °C(lit.)
- 沸点
- 337.07 °C · 337.07°C (rough estimate)
- 比重(密度)
- 1.2089 · 1.2089 (estimate)
- 蒸気圧
- 0.022 · 0.022-0.022Pa at 25℃
- 屈折率
- 1.601 · 1.6010 (estimate)
- 溶解性
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- 外見
- Solid
- 酸解離定数(Pka)
- 0.96 · 0.96±0.10(Predicted)
- 水溶解度
- わずかに溶ける
- BRN
- 880318 · 880318
- LogP
- 1.94 at · 1.94 at 25℃
- CAS データベース
- 96 · 96-96-8(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · Benzenamine, 4-methoxy-2-nitro-(96-96-8)
- EPAの化学物質情報
- 4 · 4-Methoxy-2-nitroaniline (96-96-8)
化学的性質
化学的特性orange crystalline powder
安全と法規制
GHS分類
GHS Classification
Danger
H300: Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Danger
H300+H310+H330 (65.2%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Benzenamine, 4-methoxy-2-nitro-
Benzenamine, 4-methoxy-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 4-methoxy-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 27-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/13251
4-Methoxy-2-nitroaniline: HSNO Approval: HSR004302 Approved with controls
Hazards SummaryAn irritant; May induce methemoglobinemia; Highly toxic by ingestion, inhalation, and skin absorption; May have cumulative adverse effects; [Alfa Aesar MSDS] See 2-Methoxy-4-nitroaniline.
Hazard Classes and Categories
Acute Tox. 2 (100%)
Acute toxicity (inhalation) - category 2
Hazardous to the aquatic environment (Acute) - Category 2
Acute Tox. 1
毒性情報
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BY4415000
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 29222900
- risk_code
- 26/27/28-33-52/53
- hazard_code
- T+,T
- safety_code
- 28-36/37-45-61
- hazard_class
- 6.1
- packing_group
- II
化学と産業
用途と製造
UsesUsed to make fine chemicals and in scientific research and development; [ExPub: ECHA REACH Registrations]
U.S. Production2023: <50,000 lb
Consumer UsesPigment
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Benzenamine, 4-methoxy-2-nitro-: ACTIVE
応用分野
用途染料中間体
使用Toxic to some wild and domestic birds and mice. Molluscicidal activity
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: A substituted aniline that is 3-nitroanisole in which the hydrogen para to the methoxy group is replaced by an amino group.
関連反応
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