基本情報
- CAS
13114-72-2- 標準SMILES
CNC(=O)N(c1ccccc1)c1ccccc1- InChIKey
IMFYAZJNDOZIFV-UHFFFAOYSA-N- 分子式
- C14H14N2O
- 平均分子量
- 226.27 g/mol
- 単同位体質量
- 226.11061307
名称と識別子
- 優先名称
- N-Methyl-N',N'-diphenylurea
- IUPAC
- 3-methyl-1,1-diphenylurea
- 現地名
- 3-メチル-1,1-ジフェニル尿素
- 英語名
- 3-Methyl-1,1-diphenylurea
- 分子式
- C14H14N2O
- 分子量
- 226.27
名称と別名
名称をさらに表示
データベース識別子
- CAS
13114-72-2- PubChem CID
- 25711
- DTXSID
DTXSID8025593- ChEMBL
CHEMBL1386499- ChEBI
CHEBI:195011- UNII
- NR12XN9HWN
- EC Number
- 236-039-7
- Nikkaji
- J317.814E
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 32.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 225
実験および物理化学的性質
Physical Description
1-methyl-3,3-diphenylurea appears as needles or grayish-white powder. (NTP, 1992)
Dry Powder
物理化学的性質
- 融点
- 172 · 172-174 °C (lit.)
- 沸点
- 367.89 °C · 367.89°C (rough estimate)
- 比重(密度)
- 1.0852 · 1.0852 (rough estimate)
- 蒸気圧
- 0 Pa · 0Pa at 20℃
- 屈折率
- 1.6419 · 1.6419 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- DMSO(微量)、メタノール(微量)
- 酸解離定数(Pka)
- 14.83 · 14.83±0.46(Predicted)
- 外見
- 個体
- 色
- オフホワイトからライトブルー
- 水溶解度
- 234.8 mg/L · 234.8mg/L at 20℃
- InChI
- 1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)
- InChIKey
- IMFYAZJNDOZIFV-UHFFFAOYSA-N
- SMILES
- CNC(=O)N(c1ccccc1)c2ccccc2
- LogP
- 1.69 at · 1.69 at 25℃
- CAS データベース
- 13114 · 13114-72-2(CAS DataBase Reference)
- EPAの化学物質情報
- N'-Methyl-N,N-diphenylurea (13114-72-2)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 6.8% (3 of 44) of reports.
Warning
H319 (88.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 3 of 44 reports by companies.;There are 3 notifications provided by 41 of 44 reports by companies with hazard statement code(s).;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
Urea, N'-methyl-N,N-diphenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Urea, N'-methyl-N,N-diphenyl- 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)
Status: Active Update: 13-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21610
Reactivity Profile
1-METHYL-3,3-DIPHENYLUREA is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
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)
法規制情報
Regulatory Information
Urea, N'-methyl-N,N-diphenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Urea, N'-methyl-N,N-diphenyl- 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)
Status: Active Update: 13-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21610
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2924210000
- safety_code
- 36/37
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3STOT RE 2 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing Information
Explosives Manufacturing
Urea, N'-methyl-N,N-diphenyl-: ACTIVE
応用分野
使用N''-Methyl-N,N-diphenylurea is used in the stabilization of thermal propellants. Temozolomide USP Related Compound B.
一般的な説明Needles or grayish-white powder.
サプライヤー100 社
関連反応
化合物ノート
読み込み中…