4-Hexyloxyaniline

4-HEXYLOXYANILINE · AKOS BBB/081 · p-Hexyloxyaniline · 4-N-HEXYLOXYANILINE · (p-hexyloxy)-anilin · TIMTEC-BB SBB007956 · 4-HEXYLOXYANILINE 99% · 4-Hexyloxyaniline,99%

https://huagongshe.com/ko/chemical/38360

식별자 및 물리적 특성

CAS No.	39905-57-2
분자식	C12H19NO
평균 분자량	193.28 g/mol
단동위원소 질량	193.14666423 g/mol
SMILES	CCCCCCOc1ccc(N)cc1
InChIKey	DJRKHTCUXRGYEU-UHFFFAOYSA-N
PubChem CID	38360
ChEMBL	CHEMBL3183372
ChEBI	CHEBI:192660
EC No.	254-696-8
DTXSID	DTXSID4022288

화학 및 물리적 성질

XLogP	3.7
극성 표면적	35.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	6
무거운 원자 수	14
형식 전하	0
복잡도	130
물질 분류	Nitrogen Compounds -> Amines, Aromatic
Physical Description	Off-white powder[Sigma-Aldrich MSDS]
Collision Cross Section	167.4 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID4022288]
녹는점	43-45 °C(lit.)
끓는 점	155-158 °C5 mm Hg(lit.)
밀도	0.9854 (rough estimate)
굴절률	1.4596 (estimate)
인화점	>230 °F
저장 조건	Storage temp. 2-8°C
물리적 상태	고체
pKa(산도 계수)	5.26±0.10(Predicted)
색상	흰색에서 갈색으로
InChI	1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
InChIKey	DJRKHTCUXRGYEU-UHFFFAOYSA-N
SMILES	CCCCCCOc1ccc(N)cc1
EPA	Benzenamine, 4-(hexyloxy)- (39905-57-2)

화학적 성질

brown crystalline mass

안전 및 규제

GHS 분류	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 요약	An irritantMay induce methemoglobinemiaToxic by ingestion[Sigma-Aldrich MSDS]
Hazard Classes and Categories	Acute Tox. 4 (100%)
유해 작용	Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	BY2308000
운송 번호(UN)	2811
독성	mouse,LD50,oral,500mg/kg (500mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 153, 1947.
관세 코드	29221990
위험 문구(R)	20/21/22-36/37/38
위험 표시	Xn,Xi
안전 문구(S)	26-28-36/37/39-45
포장분류	III
위험 등급	6.1(b)Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

용도

4-(Hexyloxy)aniline was used in the synthesis of 4-hydroxy-4′-hexyloxyazobenzene.