이소프로필(4-)아닐린

4-Isopropylaniline

HCID 7464CAS 99-88-7
부분 구조 검색유사 구조 찾기

기본 정보

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

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Amines, Aromatic
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Pesticides · 2건

Pesticide -> transformation product

Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products

Physical DescriptionLiquid; [Merck Index] Clear dark red liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점
-63 °C · -63 °C
끓는 점
226 · 226-227 °C/745 mmHg (lit.)
밀도
0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
증기압
10 Pa · 10Pa at 20℃
굴절률
20 · n20/D 1.543(lit.)
인화점
198 °F · 198 °F

화학적 성질

clear pale brown to red-brown liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

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 · 2건

Status: Active Update: 28-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10013

Benzenamine, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

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 · 3건

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

안전 데이터

wgk
2
ridadr
UN 1993 / PGIII
HS 번호
29214980
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
26-36-36/37

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.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

추가 설명

정의ChEBI: A substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon.

관련 반응

245건
반응 기록 만들기

연결된 노트

불러오는 중…