3,4,5-트리클로로아닐린

3,4,5-트리클로로아닐린 · 3,4,5-트라이클로로아닐린 · NSC 115260 · 3,4,5-Trichloroaniline · Aniline, 3,4,5-trichloro- · 3,4,5-Trichloroaniline 97% · 3,4,5-Trichlorobenzenamine · 3,4,5-Trichloroaniline,97%

https://huagongshe.com/ko/chemical/12469

식별자 및 물리적 특성

CAS No.	634-91-3
분자식	C6H4Cl3N
평균 분자량	196.5 g/mol
단동위원소 질량	194.940932 g/mol
SMILES	Nc1cc(Cl)c(Cl)c(Cl)c1
InChIKey	XOGYQVITULCUGU-UHFFFAOYSA-N
PubChem CID	12469
EC No.	211-218-2
DTXSID	DTXSID30212811
현지명	3,4,5-트리클로로아닐린

화학 및 물리적 성질

XLogP	3.3
극성 표면적	26
수소 결합 공여자 수	1
수소 결합 수용자 수	1
회전 가능 결합 수	0
무거운 원자 수	10
형식 전하	0
복잡도	108
Kovats Retention Index	1581
녹는점	97-99 °C (lit.)
끓는 점	321.87°C (rough estimate)
밀도	1.540
굴절률	1.5596 (estimate)
저장 조건	under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태	powder to crystal
pKa(산도 계수)	1.85±0.10(Predicted)
색상	흰색에서 밝은 노란색
용해도	물에 불용성.
BRN	638880
InChI	InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
InChIKey	XOGYQVITULCUGU-UHFFFAOYSA-N
SMILES	C1(N)=CC(Cl)=C(Cl)C(Cl)=C1

화학적 성질

BEIGE CRYSTALLINE POWDER

안전 및 규제

GHS 분류	DangerH301 (97.8%): Toxic if swallowed [Danger Acute toxicity, oral]H311 (97.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]H331 (97.8%): Toxic if inhaled [Danger Acute toxicity, inhalation]H373 (97.8%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]H400 (95.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (97.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Acute Tox. 3 (97.8%)STOT RE 2 (97.8%)Aquatic Acute 1 (95.6%)Aquatic Chronic 1 (97.8%)
수질 위해 등급(WGK)	3
운송 번호(UN)	UN 2811 6.1/PG 2
관세 코드	29214200
위험 문구(R)	23/24/25-33-50/53
위험 표시	T,N
안전 문구(S)	28-36/37-45-60-61
포장분류	II
위험 등급	6.1Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT RE 2
저장 분류	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

용도

3,4,5-Trichloroaniline is a useful building block available (see catalogue entries T774090, T774323, and T774025 for its isomers). 3,4,5-Trichloroaniline has been used in the preparation of novel 3,4-dihydroisoquinoline compounds as potential antidepressant agents.

일반 설명

3,4,5-Trichloroaniline forms tri- and tetrachloroaniline-Pt(II) complexes having good antileukemic activity.