기본 정보
- 표준 SMILES
Nc1ccccc1F- InChIKey
FTZQXOJYPFINKJ-UHFFFAOYSA-N- 분자식
- C6H6FN
- 평균 분자량
- 111.12 g/mol
- 단동위원소 질량
- 111.04842741
개요
2-fluoroaniline is a clear liquid with a mild sweet odor. Sinks in and mixes slowly with water. (USCG, 1999)
이름 및 식별자
- 우선 이름
- 2-Fluoroaniline
- IUPAC
- 2-fluoroaniline
- 현지명
- o-플루오로아닐린
- 영어명
- 2-Fluoroaniline
- 분자식
- C6H6FN
- 분자량
- 111.12
이름 및 동의어
2-FLUOROANILINE348-54-9o-Fluoroaniline1-Amino-2-fluorobenzene2-Fluorobenzenamine2-fluorophenylamineSE32ZK6617NSC-10299DTXSID8059843CHEBI:27526RefChem:87141DTXCID1038905
이름 더 보기
2-플루오로아닐린o-플루오로아닐린오르토-플루오로아닐린2-fluroanilineAKOS 911392-FluoranilinFLUOROANILINE-2AKOS BBS-000036281BO-Fluoroaniline
206-478-9Benzenamine, 2-fluoro-2-Fluoro-phenylamineAniline, o-fluoro-o-aminofluorobenzeneMFCD00007642Aniline, 2-fluoro-Telmisartan Impurity U
데이터베이스 식별자
- CAS
348-54-9- PubChem CID
- 9584
- DTXSID
DTXSID8059843- ChEMBL
CHEMBL195328- ChEBI
CHEBI:27526- UNII
- SE32ZK6617
- EC Number
- 206-478-9
- Nikkaji
- J60.426G
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 26 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 74.9
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Amines, Aromatic
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.26
Density1.1513 at 69.8 °F (USCG, 1999) - Denser than water; will sink
Flash Point140 °F (USCG, 1999)
Boiling Point347 °F at 760 mmHg (USCG, 1999)
Melting Point-19.3 °F (USCG, 1999)
Vapor Pressure1.0 [mmHg]
Physical Description
2-fluoroaniline is a clear liquid with a mild sweet odor. Sinks in and mixes slowly with water. (USCG, 1999)
Clear to pale yellow liquid with a mild sweet odor; [CHRIS]
Dissociation Constants3.2 (at 25 °C)
물리화학적 성질
- 녹는점
- -29 °C · -29 °C
- 끓는 점
- 182 · 182-183 °C(lit.)
- 밀도
- 1.151 g/mL · 1.151 g/mL at 25 °C(lit.)
- 증기압
- 1 hPa · 1 hPa (20 °C)
- 굴절률
- 20 · n20/D 1.544(lit.)
- 인화점
- 140 °F · 140 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 17 g/L · 17g/L
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 3.2 · 3.2(at 25℃)
- 색상
- 무색의
- Specific Gravity
- 1.151 · 1.151
- 수용성
- 17 g/L · 17g/L(20°C)
- BRN
- 1524219 · 1524219
- Henry's Law Constant
- 1.4 · 1.4×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- InChI
- 1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
- InChIKey
- FTZQXOJYPFINKJ-UHFFFAOYSA-N
- SMILES
- Nc1ccccc1F
- NIST
- 2 · Benzenamine, 2-fluoro-(348-54-9)
- EPA
- o-Fluoroaniline (348-54-9)
화학적 성질
2-Fluoroaniline is a clear colorless to brown liquid, toxic, insoluble in water, soluble in ethanol and ether, its vapor and air can form an explosive mixture, which can cause combustion and explosion in case of fire and high heat. Reacts with oxidants. Decomposed by high heat to release toxic gases.
안전 및 규제
GHS 분류
GHS Classification
Danger
H226 (46%): Flammable liquid and vapor [Warning Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 126 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23416
2-Fluoroaniline: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelPoison
Fire HazardsSpecial Hazards of Combustion Products: Irritating and toxic hydrogen fluoride and oxides of nitrogen may form in fires. (USCG, 1999)
Health Hazards
Inhalation or ingestion causes bluish tint to fingernails, lips and ears indicative of cyanosis; headache, drowsiness, and nausea, followed by unconsciousness. Liquid can be absorbed through skin and cause similar symptoms. Contact with eyes causes irritation. (USCG, 1999)
Hazards Summary
Causes methemoglobinemia in acute oral studies of rats; [RTECS] An eye irritant; Exposure may cause cyanosis, headache, nausea, and unconsciousness; Can be absorbed through skin; [CHRIS] A skin and strong eye irritant; May induce methemoglobinemia; Harmful by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See 2-Chloroaniline.
Reactive GroupAryl Halides
Reactivity Profile
2-FLUOROANILINE is a base. Neutralizes acids to form salts plus water in an exothermic reaction. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
Air and Water ReactionsWater soluble.
Hazard Classes and CategoriesFlam. Liq. 3 (46%)
안전 및 보호
Fire FightingFire Extinguishing Agents: Water, dry chemical, foam or carbon dioxide (USCG, 1999)
First AidINHALATION: Remove victim from exposure immediately; if needed, administer oxygen; refer to physician.
Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE)Rubber gloves; chemical goggles; protective clothing; approved respirator. (USCG, 1999)
독성 정보
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BY1390000
- ridadr
- UN 2941 6.1/PG 3
- HS 번호
- 29214210
- risk_code
- 22-37/38-41-36/38-33-23/24/25
- hazard_code
- Xn,T,Xi
- safety_code
- 26-39-37/39-45-36/37-28
- 포장분류
- III
- 위험 등급
- 6.1
- 위험 참고 사항
- Toxic/Irritant
- 자연 발화 온도
- 600 °C
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Flam. Liq. 3Skin Corr. 1CSTOT RE 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzenamine, 2-fluoro-: ACTIVE
응용 분야
용도2-Fluoroaniline (cas# 348-54-9) is a useful reagent for the synthesis of insecticides.
일반 설명Clear liquid with a mild sweet odor. Sinks in and mixes slowly with water.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: 2-fluoroaniline is a derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate It is a primary arylamine and a fluoroaniline.
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