CAS 4274-38-8 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride (HCID 2734678)

基本情報

CAS: 4274-38-8
標準SMILES: Cl.Nc1cc(C(F)(F)F)ccc1S
InChIKey: FIAGYDIJZOWVAB-UHFFFAOYSA-N
分子式: C7H7ClF3NS
平均分子量: 229.65 g/mol
単同位体質量: 228.99398256

名称と識別子

優先名称: 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride
IUPAC: 2-amino-4-(trifluoromethyl)benzenethiol;hydrochloride
現地名: 2-アミノ-4-(トリフルオロメチル)ベンゼンチオール塩酸塩
英語名: 3-Amino-4-mercaptobenzotrifluoride hydrochloride
分子式: C7H7ClF3NS
分子量: 229.65

名称と別名

2-Amino-4-(trifluoromethyl)benzenethiol hydrochlorideDTXSID9057898DTXCID0031681RefChem:464229429-560-8628-212-44274-38-83-Amino-4-mercaptobenzotrifluoride hydrochlorideMFCD000426002-amino-4-(trifluoromethyl)benzenethiol;hydrochloride2-amino-4-(trifluoromethyl)benzene-1-thiol hydrochloride2-Amino-4-trifluoromethylthiophenol hydrochloride

名称をさらに表示

2-アミノ-4-(トリフルオロメチル)ベンゼンチオール塩酸塩2-アミノ-4-(トリフルオロメチル)チオフェノール塩酸塩3-アミノ-4-メルカプトベンゾトリフルオリド塩酸塩3-AMINO-4-MERCAPTOBENZOTRIFLUORIDE, HCLAT-BTFTIMTEC-BB SBB003287LABOTEST-BB LT00452166Benzocaine Impurity 153-AMINO-4-THIOBENZOTRIFLUORIDE2-AMINO-4-(TRIFLUOROMETHYL)THIOPHENOL, HCL2-MERCAPTO-5-(TRIFLUOROMETHYL)ANILINE, HCL2-Thio-5-(trifluoromethyl)aniline hydrochloride

4-trifluoromethyl-2-aminothiophenol hydrochlorideNSC2772742-amino-4-(trifluoromethyl)benzene-1-thiol, chloride3-Amino-4-mercaptobenzotrifluoride Hydrochloride; 4-Trifluoromethyl-2-aminothiophenol Hydrochloride; 2-Amino-a,a,a-trifluoro-p-toluenethiol Hydrochloride2-Amino-4-(trifluoromethyl)thiophenol hydrochloride9TLU3MX2RW2-AMINO-4-(TRIFLUOROMETHYL)BENZENETHIOL HCLSCHEMBL444567

データベース識別子

CAS: 4274-38-8
PubChem CID: 2734678
DTXSID: DTXSID9057898
ChEMBL: CHEMBL3184064
UNII: 9TLU3MX2RW
EC Number: 429-560-8、628-212-4

物性

構造計算による物性

極性表面積: 27 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 196 · 196-198 °C(lit.)
比重(密度): 2.46 · 2.46
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: Solid
色: White to Off-White
BRN: 4273774 · 4273774
InChI: InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
InChIKey: FIAGYDIJZOWVAB-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C1=CC=C(S)C(N)=C1.Cl
CAS データベース: 4274 · 4274-38-8(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

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

P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/14090

Hazard Classes and Categories · 3 件

Acute Tox. 4 (97.8%)

Skin corrosion - category 1B

Acute Tox. 4 *

安全データ

wgk: 3
ridadr: UN2811
hs_code: 2930909899
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 26-37/39
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride may be used in the synthesis of 6-trifluoromethyl-4H-1,4-benzothiazines, via condensation and oxidative cyclization with β-di-carbonyl compounds.