이소프로필(4-)아닐린
4-Isopropylaniline
기본 정보
- CAS
99-88-7- 표준 SMILES
CC(C)c1ccc(N)cc1- InChIKey
LRTFPLFDLJYEKT-UHFFFAOYSA-N- 분자식
- C9H13N
- 평균 분자량
- 135.21 g/mol
- 단동위원소 질량
- 135.10479942
개요
Para-isopropylaniline is a substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite.
이름 및 식별자
- 우선 이름
- 4-Isopropylaniline
- IUPAC
- 4-propan-2-ylaniline
- 현지명
- 이소프로필(4-)아닐린
- 영어명
- 4-Isopropylaniline
- 분자식
- C9H13N
- 분자량
- 135.21
이름 및 동의어
4-ISOPROPYLANILINE99-88-7Cumidine4-Aminocumenep-Isopropylanilinep-Cumidine4-Amino-1-isopropylbenzenePARA-ISOPROPYLANILINE4-propan-2-ylaniline4-(1-methylethyl)anilinebeta-(4-Aminophenyl)propane0D54T7V7XL
이름 더 보기
이소프로필(4-)아닐린4-아이소프로필아닐린4-Isopropyl-phenylaminecumidinCUMIDENE4-Cumidine4-AMINOCUMOLP-AMINOCUMENE
NSC-7198CHEBI:43405DTXSID20243932RefChem:579535DTXCID50166423202-797-2682-629-64-(Propan-2-Yl)Aniline
데이터베이스 식별자
- CAS
99-88-7- PubChem CID
- 7464
- DTXSID
DTXSID20243932- ChEBI
CHEBI:43405- UNII
- 0D54T7V7XL
- EC Number
- 202-797-2、682-629-6
- Nikkaji
- J11.624F
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 26 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 90.9
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Amines, Aromatic
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Pesticides
Pesticide -> transformation product
Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products
LogP2.31
Physical DescriptionLiquid; [Merck Index] Clear dark red liquid; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- -63 °C · -63 °C
- 끓는 점
- 224 °C · 224 °C
- 밀도
- 0.95 · 0.95
- 증기압
- 10 Pa · 10Pa at 20℃
- 굴절률
- 1.54 · 1.54
- 인화점
- 116 °C · 116 °C
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 2 O: · H2O: 불용성
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Regulatory Information
REACH registered substance: 4-isopropylaniline (EC: 202-797-2)
Benzenamine, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Hematological changes (including increased methemoglobin), increased spleen and liver weights, and histopathological changes of the bone marrow, spleen, and liver observed in oral repeated dose/reproductive/developmental study of rats with NOEL for parental animals of 6 mg/kg/day; This study also demonstrated decreased pup body weights and viability on day 4 of lactation but no evidence of reproductive toxicity; [JECDB] May induce methemoglobinemia; [IUCLID] Causes burns; Toxic by ingestion, inhalation, and skin absorption; [ECHA REACH Registrations] A skin and strong eye irritant; May induce methemoglobinemia; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Acute Tox. 4 (16.7%)
Skin Irrit. 2 (100%)
Flammable liquids - Category 4
독성 정보
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
화학 및 산업
용도 및 제조
UsesUsed in the determination of tungsten; [Merck Index] Used in chemical synthesis; [IUCLID] Used to make fine and large scale chemicals; [ECHA REACH Registrations]
Use ClassificationPesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products
응용 분야
용도4-Isopropylaniline was used in the hydroamination of phenylacetylene.
일반 설명4-isopropylaniline is a metabolite of phenylurea herbicide isoproturon.
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