イソチオシアン酸4-ブロモフェニル

4-Bromophenyl isothiocyanate

HCID 16133CAS 1985-12-2

部分構造検索類似構造を探す

基本情報

標準SMILES: S=C=Nc1ccc(Br)cc1
InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N
分子式: C7H4BrNS
平均分子量: 214.08 g/mol
単同位体質量: 212.92478223

名称と識別子

優先名称: 4-Bromophenyl isothiocyanate
IUPAC: 1-bromo-4-isothiocyanatobenzene
現地名: イソチオシアン酸4-ブロモフェニル
英語名: 4-BROMOPHENYL ISOTHIOCYANATE
分子式: C7H4BrNS
分子量: 214.08

名称と別名

4-Bromophenyl isothiocyanate1985-12-2Benzene, 1-bromo-4-isothiocyanato-4-BromophenylisothiocyanateTrichofytocidRIT5DF1B5G4-bromophenyl-isothiocyanateDTXSID30173594RefChem:520541DTXCID80960851-Bromo-4-isothiocyanatobenzenep-Bromophenyl isothiocyanate

名称をさらに表示

イソチオシアン酸4-ブロモフェニル(4-ブロモフェニル)イソチオシアナート4-ブロモフェニルイソチオシアナートイソチオシアン酸P-ブロモフェニルPhenylisothiocyanate, 4-bromo4-BromophenylIsothiocyanate>4-Bromophenyl isothiocyate, 98%4-Bromophenyl isothiocyanate,98%4-Bromophenyl isothiocyanate-97%

Bromobenzene-4-isothiocyanateISOTHIOCYANIC ACID, p-BROMOPHENYL ESTERMFCD000048081-bromo-4-isothiocyanato-benzeneNSC-72012Isothiocyanic Acid 4-Bromophenyl EsterNSC 72012TRICHOPHYTOCID

データベース識別子

CAS: 1985-12-2
PubChem CID: 16133
DTXSID: DTXSID30173594
UNII: RIT5DF1B5G
EC Number: 628-470-8
Nikkaji: J41.140J

物性

構造計算による物性

XLogP: 4
極性表面積: 44.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 146

実験および物理化学的性質

SpringerMaterials PropertiesDensity

物理化学的性質

融点: 56 · 56-58 °C (lit.)
沸点: 144 · 144-145 °C (5 mmHg)
比重(密度): 1.7158 · 1.7158 (rough estimate)
屈折率: 1.607 · 1.6070 (estimate)
闪点: 110 °C · >110°C
貯蔵温度: Refrigerator (+4°C)
外見: powder to crystal
色: White to Orange to Green
水溶解度: 11.56 mg/L · 11.56mg/L(25℃)
BRN: 878549 · 878549
InChI: 1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N
SMILES: Brc1ccc(cc1)N=C=S
CAS データベース: 1985 · 1985-12-2(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, 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, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

安全データ

F: 10-21
wgk: 3
rtecs: NX8400000
ridadr: 2811
hs_code: 29309090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi,C
hazard_note: Harmful/Irritant
safety_code: 22-26-36/37-45
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用4-Bromophenyl isothiocyanate was used in the synthesis of 1-(4-bromophenyl)-3-ethyl-(1,2-dideoxy-D-glycero-α-D-galacto-heptofurano)[2,1-d]imidazolidine-2-thione.

調製方法 · 1 件

純化方法Recrystallise the isothiocyanate from boiling n-hexane. Any insoluble material is most probably the corresponding urea. It is also purified by steam distillation, cool the receiver, add NaCl and extract in Et2O, wash the extract with N H2SO4, dry (MgSO4), evaporate and recrystallise the residual solid. [Cymerman-Craig et al. Org Synth Coll Vol IV 700 1963, cf Dains et al. Org Synth Coll Vol I 447 1941, Beilstein 6 IV 1051, 12 II 354, 12 III 1463p, 12 IV 1519.]