基本情報
- CAS
104-91-6- 標準SMILES
O=Nc1ccc(O)cc1- InChIKey
JSTCPNFNKICNNO-UHFFFAOYSA-N- 分子式
- C6H5NO2
- 平均分子量
- 123.11 g/mol
- 単同位体質量
- 123.0320284
概要
P-benzoquinone monoxime is a black solid. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Nitrosophenol
- IUPAC
- 4-nitrosophenol
- 現地名
- 1,4-ベンゾキノン1-オキシム
- 英語名
- 4-Nitrosophenol
- 分子式
- C6H5NO2
- 分子量
- 123.11
名称と別名
4-NITROSOPHENOL104-91-6p-NitrosophenolPhenol, 4-nitroso-Quinone monoximeNitrosophenolQuinone oximePhenol, p-nitroso-1,4-Benzoquinone monoximepara-NitrosophenolDTXSID002599155EB58H2UP
名称をさらに表示
p-ベンゾキノンモノオキシム1,4-ベンゾキノン1-オキシム4-ヒドロキシイミノ-2,5-シクロヘキサジエン-1-オン4-(ヒドロキシイミノ)-2,5-シクロヘキサジエン-1-オンN-ヒドロキシ-p-ベンゾキノンイミンベンゾキノンモノオキシム1,4-ベンゾキノンモノオキシムキノンモノオキシムキノンオキシム4-ベンゾキノンモノキシム4-(ヒドロキシイミノ)シクロヘキサ-2,5-ジエン-1-オンNSC 239647p-quinone monooximeBenzoquinone monoxime1,4-Benzoquinone 4-OxiMep-benzoquinone, monooximeN-Hydroxy-p-benzoquinone imine2,5-Cyclohexadiene-1,4-dione 1-OxiMe4-hydroxyimino-5-cyclohexadien-1-one
NSC-3124DTXCID405991RefChem:526027203-251-64-Benzoquinone Monoxime637-62-7p-Quinone monoximeQuinone monooxime
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 49.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 97.2
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesCrystal structure
LogP1.29
Color/Form
PALE YELLOW ORTHORHOMBIC NEEDLES, BROWNS @ 126 °C
CRYSTALLIZES IN LIGHT BROWN LEAFLETS
Solubility
less than 1 mg/mL at 70 °F (NTP, 1992)
MODERATELY SOL IN WATER; SOL IN DILUTE ALKALIES GIVING GREEN TO BROWNISH GREEN SOLUTIONS; SOL IN ALC, ETHER, ACETONE
SOL IN HOT BENZENE
Melting Point270 to 291 °F (decomposes) (NTP, 1992)
Vapor Pressure0.15 [mmHg]
Physical Description
P-benzoquinone monoxime is a black solid. (NTP, 1992)
Wet Solid
Pale yellow or light-brown solid; [HSDB] Black solid; [CAMEO] Yellow-brown powder; [MSDSonline]
Dissociation ConstantsKA= 3.3X10-7 @ 25 °C
Other Experimental Properties
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P318, P330, P391, P405, and P501 (click each P-code to see the statement)
Danger
H242 (20.7%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]
P203, P210, P234, P235, P240, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P305+P354+P338, P317, P318, P321, P330, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403, P405, P410, P411, P420, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Phenol, 4-nitroso-
Phenol, 4-nitroso- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4-nitroso- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
SP - indicates a substance that is identified in a proposed Significant New Use Rule.
REACH registered substance: 4-nitrosophenol (EC: 203-251-6)
Phenol, 4-nitroso-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - CMR chemicals not registered under REACH: Human health tier II assessment
DOT LabelFlammable Solid
Fire HazardsLiterature sources indicate that this chemical is flammable. (NTP, 1992)
Fire Potential
STORED BARRELS HEATED SPONTANEOUSLY & CAUSED A FIRE. CONTAMINATION OF THE BULK MATERIAL BY ACID OR ALKALI MAY CAUSE IGNITION. THE TENDENCY TO SPONTANEOUS IGNITION WAS FOUND TO BE ASSOCIATED WITH THE PRESENCE OF NITRATES IN SODIUM NITRITE USED IN PREPARATION.
化学と産業
薬理情報
Metabolism/Metabolites
PHENYLHYDROXYLAMINE IS DEGRADED IN AQUEOUS PHOSPHATE BUFFERS AT PHYSIOLOGICAL PH VALUES (6.8-7.4) TO GIVE NITROSOBENZENE, NITROBENZENE, & AZOXYBENZENE. THE REACTION IS OXYGEN-DEPENDENT & SUBJECT TO GENERAL ACID & GENERAL BASE CATALYSIS. AT PH OF APPROX 5.8 IN CACODYLATE BUFFER, IT IS CONVERTED TO P-NITROSOPHENOL IN ADDN TO NITROSOBENZENE, NITROBENZENE, & AZOXYBENZENE.
PARTIALLY PURIFIED, UNTREATED RAT LIVER CYTOSOL CONTAINS AT LEAST 2 ENZYMES WHICH RAPIDLY REDUCE THE C-NITROSO CARCINOGENS, P-NITROSO-N,N-DIMETHYLANILINE, P-NITROSOPHENOL, & 2-NITROSO-1-NAPHTHOL, IN THE PRESENCE OF NADPH OR NADH AT PH 6-7.
用途と製造
Uses
Used as a chemical intermediate for dyes; metal complexes for camouflage dyes, and hydroquinone; [HSDB]
MFR OF DYES
CHEM INT FOR DYES
CHEM INT FOR METAL COMPLEX USED AS DYE FOR CAMOUFLAGES
CHEM INT, EG, FOR HYDROQUINONE
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 1,000,000 - <8,500,000 lb
(1979) PROBABLY GREATER THAN 4.54X10+6 GRAMS
(1981) PROBABLY GREATER THAN 6.81X10+6 GRAMS
Industry UsesIntermediate
Methods of Manufacturing
FROM PHENOL BY ACTION OF NITROUS ACID IN THE COLD.
PROBABLY BY REACTION OF PHENOL WITH NITROUS ACID
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Phenol, 4-nitroso-: ACTIVE
関連反応
4 件
化合物ノート
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