基本情報
- 標準SMILES
O=C(O)c1ccccc1[N+](=O)[O-]- InChIKey
SLAMLWHELXOEJZ-UHFFFAOYSA-N- 分子式
- C7H5NO4
- 平均分子量
- 167.12 g/mol
- 単同位体質量
- 167.02185764
名称と識別子
- 優先名称
- 2-Nitrobenzoic acid
- IUPAC
- 2-nitrobenzoic acid
- 現地名
- 2-ニトロ安息香酸
- 英語名
- 2-Nitrobenzoic acid
- 分子式
- C7H5NO4
- 分子量
- 167.12
名称と別名
名称をさらに表示
データベース識別子
- CAS
552-16-9- PubChem CID
- 11087
- DTXSID
DTXSID5025738- ChEMBL
CHEMBL114719- ChEBI
CHEBI:25620- UNII
- S6S4653K7Z
- EC Number
- 209-004-9
- Nikkaji
- J1.389.648H、J1.613F
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 83.1 Ų
- 水素結合供与体数
- 1
- 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
- 198
実験および物理化学的性質
Physical Description
Yellowish white crystals with an intensely sweet taste. (NTP, 1992)
Yellowish-white solid; [CAMEO] Off-white powder; [Alfa Aesar MSDS]
Ionization Efficiency
Positive
1.57
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
物理化学的性質
- 融点
- 146 · 146-148 °C(lit.)
- 沸点
- 295.67 °C · 295.67°C (rough estimate)
- 比重(密度)
- 1 · 1,58 g/cm3
- 屈折率
- 1.628 · 1.6280 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 7.8 g/リットル · 7.8g/リットル
- 外見
- 微粉
- 酸解離定数(Pka)
- 2.16 · 2.16(at 18℃)
- 色
- オフホワイト
- 比重
- 1.58 · 1.58
- 水溶解度
- 6.8 g/リットル · 6.8g/リットル
- Merck
- 14 · 14,6588
- BRN
- 1910632 · 1910632
- 安定性
- 安定。強酸化剤、強塩基とは相容れない。
- InChI
- 1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
- InChIKey
- SLAMLWHELXOEJZ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccccc1[N+]([O-])=O
- CAS データベース
- 552 · 552-16-9(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzoic acid, 2-nitro-(552-16-9)
- EPAの化学物質情報
- o-Nitrobenzoic acid (552-16-9)
化学的性質
化学的特性off-white powder
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (98.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 70 reports by companies from 5 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
Regulatory Information
Chemical: Benzoic acid, 2-nitro-
Benzoic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
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 ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 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 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)
法規制情報
Regulatory Information
Chemical: Benzoic acid, 2-nitro-
Benzoic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH5050000
- hs_code
- 29163900
- risk_code
- 36/37/38-68-22
- 化審法
- (3)-1505
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
使用2-Nitrobenzoic Acid is used as a reagent in the synthesis of several organic compounds including that of novel triazoles and a tetrazole of escitalopram which act as cholinesterase inhibitors. It is also used in the one pot synthesis of 1,4-disubstituted 1,2,3-triazoles.
一般的な説明Yellowish white crystals with an intensely sweet taste.
調製方法
純化方法Crystallise the acid from *benzene (twice), n-butyl ether (twice), then water (twice). Dry and store it in a vacuum desiccator. [Le Noble & Wheland J Am Chem Soc 80 5397 1958.] It has also been crystallised from EtOH/H2O. The amide has m 176.5o (from H2O). [Beilstein 9 III 1466, 9 IV 1046.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A nitrobenzoic acid carrying the nitro substituent at position 2.
関連反応
関連ノート
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