Benzene, 1-isothiocyanato-3-nitro- (HCID 19050)

名称と識別子

優先名称: Benzene, 1-isothiocyanato-3-nitro-
IUPAC: 1-isothiocyanato-3-nitrobenzene
現地名: イソチオシアン酸3-ニトロフェニル
英語名: 3-Nitrophenyl isothiocyanate
分子式: C7H4N2O2S
分子量: 180.18

名称と別名

3-Nitrophenyl isothiocyanate3529-82-6Benzene, 1-isothiocyanato-3-nitro-BRN 2094061DTXSID7063059Phenyl, 3-nitro, isothiocyanateRefChem:117321DTXCID40389763-12-00-01573 (Beilstein Handbook Reference)OEZXLKSZOAWNJU-UHFFFAOYSA-N1-Isothiocyanato-3-nitrobenzenem-Nitrophenyl isothiocyanate

名称をさらに表示

イソチオシアン酸3-ニトロフェニルイソチオシアン酸M-ニトロフェニル1-イソチオシアナト-3-ニトロベンゼン3-ニトロフェニルイソチオシアナート3-NitrophenyL3-Nitrophenyl isothiocyate, 98%1-isothiocyanato-3-nitro-benzen3-Nitrophenyl isothiocyanate 98%3-Nitrophenyl isothiocyanate-97%isothiocyanicacid,m-nitrophenylester

3-NitrophenylisothiocyanateMFCD00041245ISOTHIOCYANIC ACID, m-NITROPHENYL ESTER1-isothiocyanato-3-nitro-benzenem-NitrophenylisothiocyanatSCHEMBL1312153SCHEMBL298255211-Isothiocyanato-3-nitrobenzene #

データベース識別子

CAS: 3529-82-6
PubChem CID: 19050
DTXSID: DTXSID7063059
EC Number: 628-314-9
Nikkaji: J41.503K

物性

構造計算による物性

XLogP: 3.3
極性表面積: 90.3 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 220

実験および物理化学的性質

Kovats Retention Index1507.6

物理化学的性質

融点: 57 · 57-60 °C(lit.)
沸点: 277.5 °C · 277.5°C (rough estimate)
比重(密度): 1.436 · 1.4360 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: 2 · 2-8°C
水溶解度: 50.45 mg/L · 50.45mg/L(25℃)
BRN: 2094061 · 2094061
InChI: InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H
InChIKey: OEZXLKSZOAWNJU-UHFFFAOYSA-N
SMILES: C1(N=C=S)=CC=CC([N+]([O-])=O)=C1
CAS データベース: 3529 · 3529-82-6(CAS DataBase Reference)
EPAの化学物質情報: 1 · Benzene, 1-isothiocyanato-3-nitro- (3529-82-6)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (10.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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

Aggregated GHS information provided per 46 reports by companies from 4 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (10.9%)；Acute Tox. 4 (10.9%)；Skin Corr. 1B (97.8%)；Acute Tox. 4 (10.9%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: NX9110000
ridadr: UN 3261 8/PG 3
hs_code: 29309090
risk_code: 34
hazard_code: C
safety_code: 23-26-36/37/39-45
hazard_class: 6.1
packing_group: II
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-isothiocyanato-3-nitro-: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3-Nitrophenyl isothiocyanate may be used in the synthesis of 2-[(3-nitrophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin- 5-one and 5-methyl-3-(3-nitrophenyl)-2-thiooxazolidin-4-one.It may be used in the synthesis of the following thiourea derivatives:N-[(3-chlorophenyl)methyl]-N′-(3-nitrophenyl)thioureaN-[(5-chloro-2-methoxyphenyl)methyl]-N′-(3-nitrophenyl)thioureaR/S-N-[6-chlorochroman-4-yl]-N′-(3-nitrophenyl)thiourea

一般的な説明3-Nitrophenyl isothiocyanate, also known as 1-isothiocyanato-3-nitrobenzene, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported. Some of its physical properties like freezing point, boiling point, density and refractive index have been evaluated. Its synthesis from 3-nitroaniline has been reported.