基本情報
- 標準SMILES
O=[N+]([O-])c1ccccc1-c1ccccc1- InChIKey
YOJKKXRJMXIKSR-UHFFFAOYSA-N- 分子式
- C12H9NO2
- 平均分子量
- 199.2 g/mol
- 単同位体質量
- 199.06332853
名称と識別子
- 優先名称
- 2-Nitrobiphenyl
- IUPAC
- 1-nitro-2-phenylbenzene
- 現地名
- 2-ニトロビフェニル
- 英語名
- 2-Nitrobiphenyl
- 分子式
- C12H9NO2
- 分子量
- 199.21
名称と別名
名称をさらに表示
データベース識別子
- CAS
86-00-0- PubChem CID
- 6829
- DTXSID
DTXSID9025746- ChEMBL
CHEMBL1391678- UNII
- 8R1N47E4DT
- EC Number
- 201-646-8
- Nikkaji
- J3.892J
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 45.8 Ų
- 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
- 15
- 形式電荷
- 0
- 複雑度
- 218
実験および物理化学的性質
Physical Description
Gold to tan crystals or brown solid. (NTP, 1992)
Solid with a sweetish odor; mp = 36.7 deg C; [Merck Index] Gold to tan or brown solid; [CAMEO] Light yellow solid; mp = 36-38 deg C; [Sigma-Aldrich MSDS]
Kovats Retention Index
1669;1669;1670;1698;1686;1669;285.8
1700;1700;1691.22;1696.33;1689.8;290.25;284.73;287.61;288.54;288.56;288.7;290.25
物理化学的性質
- 融点
- 36 · 36-38 °C(lit.)
- 沸点
- 320 °C · 320 °C
- 比重(密度)
- 1.44 · 1.44
- 蒸気密度
- 5.9 · 5.9 (vs air)
- 蒸気圧
- 2 mm · 2 mm Hg ( 140 °C)
- 屈折率
- 1.613 · 1.613-1.615
- 闪点
- 230 °F · >230 °F
- 外見
- powder to lump
- 色
- White to Yellow to Green
- 水溶解度
- 不溶性
- Merck
- 14 · 14,6591
- Henry's Law Constant
- 1.6 · 1.6×101 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- InChI
- InChI=1S/C12H9NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
- InChIKey
- YOJKKXRJMXIKSR-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=CC=C2)=CC=CC=C1[N+]([O-])=O
- CAS データベース
- 86 · 86-00-0(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,1'-Biphenyl, 2-nitro-(86-00-0)
- EPAの化学物質情報
- o-Nitrobiphenyl (86-00-0)
化学的性質
化学的特性Clear yellow liquid after melting. Insoluble in water, soluble in methanol, ethanol, acetone, dimethylformamide, and tetrahydrofurfuryl alcohol.
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (97.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H351 (97.5%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 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
Reactivity Profile
Aromatic nitro compounds, such as 2-NITRO-1,1'-BIPHENYL, range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- wgk
- 3
- rtecs
- DV5530000
- hs_code
- 2904.20.5000
- risk_code
- 20/21/22-40-68-22
- hazard_code
- Xn
- safety_code
- 2-7-36-45-36/37
化学と産業
用途と製造
Uses
Used as a plasticizer for resins, cellulose acetate and nitrate, and polystyrenes, as a fungicide for textiles, wood preservative, and dye intermediate; [Merck Index]
Applying Wood Preservatives [Category: Other];Textiles (Printing, Dyeing, or Finishing) [Category: Industry]
応用分野
用途有機合成原料。合成樹脂可塑剤。
使用2-Nitrobiphenyl is used as a plasticizer for resins, cellulose acetate, cellulose nitrate, and polystyrenes; as a fungicide for textiles; as a wood preservative; and as a dye intermediate.
一般的な説明Gold to tan crystals or brown solid.
調製方法
純化方法Crystallise it from EtOH (seeding required). Sublime it under vacuum. [Beilstein 5 H 582, 5 I 273, 5 II 487, 5 III 1750.]
上流・下流製品情報
下流製品
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