基本情報
- 標準SMILES
Nc1c(Cl)cccc1Cl- InChIKey
JDMFXJULNGEPOI-UHFFFAOYSA-N- 分子式
- C6H5Cl2N
- 平均分子量
- 162.01 g/mol
- 単同位体質量
- 160.97990452
概要
2,6-dichloroaniline is a dichloroaniline.
名称と識別子
- 優先名称
- 2,6-Dichloroaniline
- IUPAC
- 2,6-dichloroaniline
- 現地名
- 2,6-ジクロロアニリン
- 英語名
- 2,6-Dichloroaniline
- 分子式
- C6H5Cl2N
- 分子量
- 162.02
名称と別名
2,6-DICHLOROANILINEBenzenamine, 2,6-dichloro-2,6-dichlorobenzenamine2,6-dichlorophenylamine2,6-DichloranilinKG3RW7NW6MANILINE, 2,6-DICHLORO-DICHLOROANILINE, 2,6-DTXSID5044449CHEBI:46630CLONIDINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]CLONIDINE HYDROCHLORIDE IMPURITY C (EP IMPURITY)
名称をさらに表示
2,6-ジクロロアニリン2,6-ジクロロベンゼンアミン2,6-ジクロロフェニルアミン２，６ジクロロアニリン2,6‐ジクロロアニリン2,6-DCA2,6-dichloroAURORA KA-6872.6-Dichloroan6-Dichloroaniline2,6 DICHLORANILINE2,6-ChloroAniline.
RefChem:83179DTXCID3024449210-160-5InChI=1/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9HJDMFXJULNGEPOI-UHFFFAOYSA-N608-31-1MFCD000076752,6-dichloro aniline
データベース識別子
- CAS
608-31-1- PubChem CID
- 11846
- DTXSID
DTXSID5044449- ChEMBL
CHEMBL28368- ChEBI
CHEBI:46630- UNII
- KG3RW7NW6M
- EC Number
- 210-160-5
- Nikkaji
- J134.696B
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 26 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 87.1
実験および物理化学的性質
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
SolubilitySolubility in water: poor
Flash Point>112 °C
Boiling Pointat 0.7kPa: 97 °C
Melting Point39 °C
Vapor DensityRelative vapor density (air = 1): 5.6
Physical DescriptionCOLOURLESS CRYSTALS.
物理化学的性質
- 融点
- 36 · 36-38 °C (lit.)
- 沸点
- 228 °C · 228 °C
- 比重(密度)
- 1 · 1,275 g/cm3
- 蒸気圧
- 0.5 hPa · <0.5 hPa ( 20 °C)
- 屈折率
- 1.6 · 1.6000 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 1.6 g/リットル · 1.6g/リットル
- 酸解離定数(Pka)
- 0.71 · 0.71±0.10(Predicted)
- 外見
- 結晶性固体
- 色
- 白から茶色
- 臭い (Odor)
- Aromatic odor
- 水溶解度
- 1.6 g/L · 1.6g/L(20℃)
- BRN
- 775084 · 775084
- InChI
- 1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
- InChIKey
- JDMFXJULNGEPOI-UHFFFAOYSA-N
- SMILES
- Nc1c(Cl)cccc1Cl
- CAS データベース
- 608 · 608-31-1(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzenamine, 2,6-dichloro-(608-31-1)
- EPAの化学物質情報
- 2 · 2,6-Dichloroaniline (608-31-1)
化学的性質
化学的特性white to brown crystalline solid
安全と法規制
GHS分類
GHS Classification
Danger
H301+H311+H331 (73.2%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P262, P264, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P333+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: Benzenamine, 2,6-dichloro-
Benzenamine, 2,6-dichloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 2,6-dichloro- 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: 06-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18990
2,6-Dichloroaniline: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Dichloroanilines: Human health tier II assessment
Fire HazardsCombustible. Gives off irritating or toxic fumes (or gases) in a fire.
EC ClassificationSymbol: T, N; R: 23/24/25-33-50/53; S: (1/2)-28-36/37-45-60-61; Note: C
UN ClassificationUN Hazard Class: 6.1; UN Pack Group: II
Chemical DangersDecomposes on burning. This produces toxic fumes of nitrogen oxides and hydrogen chloride (see ICSC 0163).
Packaging and LabellingDo not transport with food and feedstuffs. Marine pollutant.
Hazard Classes and Categories
Acute Tox. 3 (98.2%)
Acute toxicity - category 3
安全と保護具
Fire FightingUse water spray, powder, alcohol-resistant foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest. Artificial respiration may be needed. Refer for medical attention.
Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .
Safe StorageSeparated from strong oxidants and food and feedstuffs. Provision to contain effluent from fire extinguishing.
Spillage Disposal
Personal protection: chemical protection suit including self-contained breathing apparatus. Remove all ignition sources. Do NOT wash away into sewer. Do NOT let this chemical enter the environment. Sweep spilled substance into covered containers. Carefully collect remainder. Then store and dispose of according to local regulations.
Eye PreventionWear safety goggles or face shield.
Fire PreventionNO open flames.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves. Protective clothing.
Exposure PreventionPREVENT DISPERSION OF DUST!
Ingestion PreventionDo not eat, drink, or smoke during work. Wash hands before eating.
Inhalation PreventionUse local exhaust or breathing protection.
Effects of Long Term ExposureThe substance may have effects on the blood. This may result in the formation of methaemoglobin.
毒性情報
Exposure RoutesThe substance can be absorbed into the body by inhalation, through the skin and by ingestion.
Signs and Symptoms
Blue lips, fingernails and skin. Dizziness. Headache. Nausea. Shortness of breath. Confusion. Convulsions. Unconsciousness.
MAY BE ABSORBED! Further see Inhalation.
Redness. Pain.
Abdominal pain. Further see Inhalation.
ICSC Environmental DataThe substance is toxic to aquatic organisms.
安全データ
- F
- 8
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CX9862655
- ridadr
- UN 3442 6.1/PG 2
- PRTR法
- 第一種指定化学物質
- hs_code
- 29214210
- risk_code
- 23/24/25-33-50/53
- 化審法
- (3)-261
- hazard_code
- T,N,Xi
- hazard_note
- Irritant
- safety_code
- 28-36/37-45-60-61-28A
- hazard_class
- 6.1
- packing_group
- II
- 自然発火温度
- >600°C
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAquatic Acute 1Aquatic Chronic 1Skin Sens. 1STOT RE 2
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
用途と製造
U.S. Production2023: <50,000 lb
General Manufacturing InformationBenzenamine, 2,6-dichloro-: ACTIVE
応用分野
用途有機合成原料(農薬、医薬、染料、顔料)。
使用2,6-Dichloroaniline is used in the pharmaceutical industry for the synthesis of antibacterial agents of lomefloxacin, Lee uric acid and clonidine.
上流・下流製品情報
上流原料
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