이소프로필(4-)아닐린

이소프로필(4-)아닐린 · 4-아이소프로필아닐린 · CUMIDINE · P-CUMIDINE · P-ISOPROPYLANILINE · 4-Isopropyl-phenylamine · cumidin · CUMIDENE

식별자 및 물리적 특성

CAS No.	99-88-7
분자식	C9H13N
평균 분자량	135.21 g/mol
단동위원소 질량	135.10479942 g/mol
SMILES	CC(C)c1ccc(N)cc1
InChIKey	LRTFPLFDLJYEKT-UHFFFAOYSA-N
PubChem CID	7464
ChEBI	CHEBI:43405
EC No.	202-797-2
DTXSID	DTXSID20243932
현지명	이소프로필(4-)아닐린

화학 및 물리적 성질

XLogP	2.2
극성 표면적	26
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
물질 분류	Nitrogen Compounds -> Amines, Aromatic
의약품	Pharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
농약	Pesticide -> transformation productPesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products
Physical Description	Liquid[Merck Index] Clear dark red liquid[Sigma-Aldrich MSDS]
녹는점	-63 °C
끓는 점	226-227 °C/745 mmHg (lit.)
밀도	0.989 g/mL at 25 °C (lit.)
증기압	10Pa at 20℃
굴절률	n20/D 1.543(lit.)
인화점	198 °F
저장 조건	Keep in dark place,Inert atmosphere,Room temperature
용해도	H2O: 불용성
물리적 상태	액체
pKa(산도 계수)	5.01±0.10(Predicted)
색상	투명한 연한 갈색에서 적갈색까지
pH	7 (2.2g/l, H2O, 20℃)
용해도	불용성
Merck	14,2620
BRN	1930544
InChI	1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
InChIKey	LRTFPLFDLJYEKT-UHFFFAOYSA-N
SMILES	CC(C)c1ccc(N)cc1
LogP(분배 계수)	2.49
NIST	4-Isopropylaniline(99-88-7)

화학적 성질

clear pale brown to red-brown liquid

안전 및 규제

GHS 분류	WarningH302 (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.H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
규제 정보	Status: Active Update: 28-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10013Benzenamine, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	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/dayThis 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 burnsToxic by ingestion, inhalation, and skin absorption[ECHA REACH Registrations] A skin and strong eye irritantMay induce methemoglobinemia[Sigma-Aldrich MSDS]
Hazard Classes and Categories	Acute Tox. 4 (16.7%)Skin Irrit. 2 (100%)Flammable liquids - Category 4
유해 작용	Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect
수질 위해 등급(WGK)	2
운송 번호(UN)	UN 1993 / PGIII
관세 코드	29214980
위험 문구(R)	36/37/38-20/21/22
위험 표시	Xi,Xn
안전 문구(S)	26-36-36/37
위험 참고 사항	Irritant
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	10 - Combustible liquids

용도

4-Isopropylaniline was used in the hydroamination of phenylacetylene.

일반 설명

4-isopropylaniline is a metabolite of phenylurea herbicide isoproturon.