CAS 24279-39-8 4-Amino-3,5-dichlorobenzotrifluoride (HCID 141094)

基本情報

CAS: 24279-39-8
標準SMILES: Nc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: ITNMAZSPBLRJLU-UHFFFAOYSA-N
分子式: C7H4Cl2F3N
平均分子量: 230.01 g/mol
単同位体質量: 228.96728915

名称と識別子

優先名称: 4-Amino-3,5-dichlorobenzotrifluoride
IUPAC: 2,6-dichloro-4-(trifluoromethyl)aniline
現地名: 4-アミノ-3,5-ジクロロベンゾトリフルオリド
英語名: 4-Amino-3,5-dichlorobenzotrifluoride
分子式: C7H4Cl2F3N
分子量: 230.01

名称と別名

24279-39-84-Amino-3,5-dichlorobenzotrifluoride2,6-dichloro-4-trifluoromethylanilineDTXSID30179011EC 416-430-0RefChem:517726DTXCID60101502416-430-0607-349-32,6-Dichloro-4-(trifluoromethyl)anilineMFCD000529182,6-dichloro-4-(trifluoromethyl)phenylamine

名称をさらに表示

4-アミノ-3,5-ジクロロベンゾトリフルオリド2，6-ジクロロ-4-トリフルオロメチルアニリン2,6-ジクロロ-4-(トリフルオロメチル)アニリン2,6-dichloro-4-Trifluoromethyllaniline2,6-Dichloro-4-trifluoromethyl-phenylamineBUTTPARK 29\06-100TIMTEC-BB SBB0032834-Amino-3,5-dichloroSorafenib Tosylate Impurity 1444-amino-3,5-dichlorotrifluorotoluene

3,5-dichloro-4-aminobenzotrifluoride3,5-dichloro-4-amino benzotrifluorideBENZENAMINE, 2,6-DICHLORO-4-(TRIFLUOROMETHYL)-Toluidine, 2,6-dichloro-a,a,a-trifluoro- (8CI); 2,6-Dichloro-4-(trifluoromethyl)benzenamine; 2,6-Dichloro-4-trifluoromethylaniline; 4-Amino-3,5-dichlorobenzotrifluoride4-(trifluoromethyl)-2,6-dichloroanilineSCHEMBL9672202,6-DICHLORO-4-(TRIFLUOROMETHYL)-BENZENAMINESCHEMBL6378825

データベース識別子

CAS: 24279-39-8
PubChem CID: 141094
DTXSID: DTXSID30179011
EC Number: 416-430-0、607-349-3
Nikkaji: J2.434.002C

物性

構造計算による物性

XLogP: 3.4
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 173

実験および物理化学的性質

PFAS · 2 件

PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

物理化学的性質

融点: 34 · 34-36 °C(lit.)
沸点: 60 · 60-62 °C1 mm Hg(lit.)
比重(密度): 1.532 g/mL · 1.532 g/mL at 25 °C(lit.)
闪点: 190 °F · 190 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: powder to lump
酸解離定数(Pka): -1.13 · -1.13±0.10(Predicted)
比重: 1.532 · 1.532
色: White to Orange to Green
BRN: 2838819 · 2838819
InChI: InChI=1S/C7H4Cl2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
InChIKey: ITNMAZSPBLRJLU-UHFFFAOYSA-N
SMILES: C1(N)=C(Cl)C=C(C(F)(F)F)C=C1Cl
CAS データベース

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory InformationStatus: Active Update: 30-09-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/6307

Hazard Classes and Categories · 4 件

Acute Tox. 4 (100%)

Acute Tox. 4 (97.8%)

Acute toxicity - category 4

Acute Tox. 4 *

安全データ

wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 29214300
risk_code: 20/22-38-43-50/53
hazard_code: Xn,N,T
hazard_note: Toxic
safety_code: 24-37-60-61
hazard_class: 9
packing_group: III
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Skin Sens. 1
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

用途有機合成原料。

使用2,6-Dichloro-4-(trifluoromethyl)aniline may be employed for the synthesis of 1-[2,6-di-chloro-4-(tri-fluoro-methyl)-phenyl]-5-[(4-nitro-phenyl)-methyl-ene-imino]-1H-pyrazole-3-carbo-nitrile.