基本情報
- 標準SMILES
CNC(=O)NC- InChIKey
MGJKQDOBUOMPEZ-UHFFFAOYSA-N- 分子式
- C3H8N2O
- 平均分子量
- 88.11 g/mol
- 単同位体質量
- 88.06366288
概要
N,n'-dimethylurea appears as colorless crystals. (NTP, 1992)
名称と識別子
- 優先名称
- N,N'-Dimethylurea
- IUPAC
- 1,3-dimethylurea
- 現地名
- 1,3-ジメチル尿素
- 英語名
- 1,3-Dimethylurea
- 分子式
- C3H8N2O
- 分子量
- 88.11
名称と別名
名称をさらに表示
データベース識別子
- CAS
96-31-1- PubChem CID
- 7293
- DTXSID
DTXSID5025156- ChEMBL
CHEMBL1234380- ChEBI
CHEBI:80472- UNII
- WAM6DR9I4X
- EC Number
- 202-498-7
- Nikkaji
- J4.720A
物性
構造計算による物性
- XLogP
- -0.5
- 極性表面積
- 41.1 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 46.8
実験および物理化学的性質
LogP
-0.490
-0.78
Density
1.142 (NTP, 1992) - Denser than water; will sink
1.142
1.1 g/cm³
Color/Form
RHOMBIC BIPYRAMIDAL CRYSTALS FROM CHLOROFORM-ETHER
COLORLESS PRISMS
Solubility
greater than or equal to 100 mg/mL at 70 °F (NTP, 1992)
VERY SOL IN WATER & ALCOHOL
INSOL IN ETHER
Solubility in water, g/100ml at 21.5 °C: 76.5 (good)
Boiling Point
514 to 518 °F at 760 mmHg (NTP, 1992)
268-270 °C
269.00 °C. @ 760.00 mm Hg
268-270 °C
Melting Point
226 °F (NTP, 1992)
108 °C
108.00 °C. @ 760.00 mm Hg
102-107 °C
Vapor Pressure
0.54 [mmHg]
Vapor pressure, Pa at 20 °C: 0.042
Physical Description
N,n'-dimethylurea appears as colorless crystals. (NTP, 1992)
Dry Powder
Colorless solid; [Hawley] Sheet; [Alfa Aesar MSDS] Colorless powder; [OECD SIDS: 1,3-Dimethylurea - 2003]
Solid
COLOURLESS-TO-WHITE CRYSTALLINE POWDER.
物理化学的性質
- 融点
- 101 · 101-104 °C(lit.)
- 沸点
- 268 · 268-270 °C(lit.)
- 比重(密度)
- 1.142 · 1.142
- 蒸気圧
- 6 hPa · 6 hPa (115 °C)
- 屈折率
- 1.4715 · 1.4715 (estimate)
- 闪点
- 157 °C · 157 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 2 O: · H2O: 0.1 g/mL 無色透明
- 酸解離定数(Pka)
- 14.57 · 14.57±0.46(Predicted)
- 外見
- クリスタル
- 色
- 白い
- PH
- 9 · 9.0-9.5 (100g/l, H2O, 20℃)
- 水溶解度
- 765 g/L · 765g/L(21.5℃)
- BRN
- 1740672 · 1740672
- 化粧品成分の機能
- 爪のコンディショニング
- InChI
- 1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
- InChIKey
- MGJKQDOBUOMPEZ-UHFFFAOYSA-N
- SMILES
- CNC(=O)NC
- LogP
- -0.783 at · -0.783 at 25℃
- CAS データベース
- 96 · 96-31-1(CAS DataBase Reference)
- NISTの化学物質情報
- Urea, N,N'-dimethyl-(96-31-1)
- EPAの化学物質情報
- 1 · 1,3-Dimethylurea (96-31-1)
化学的性質
化学的特性white crystals
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 98.8% (169 of 171) of all reports.
Not Classified
Aggregated GHS information provided per 171 reports by companies from 4 notifications to the ECHA C&L Inventory.
Warning
H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P319, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Urea, N,N'-dimethyl-
Urea, N,N'-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Urea, N,N'-dimethyl- 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: 13-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10061
Urea, N,N'-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
Flash point data for this chemical are not available; it is probably combustible. (NTP, 1992)
Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.
Reactivity Profile
N,N'-DIMETHYLUREA 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).
Hazard Classes and Categories
Not Classified
Specific target organ toxicity - Repeated exposure - Category 2 (kidney)
安全と保護具
Fire Fighting
Fires involving this material should be controlled using a dry chemical carbon dioxide or Halon extinguisher. (NTP, 1992)
Use carbon dioxide, water spray.
First Aid Measures
Fresh air, rest.
Rinse and then wash skin with water and soap.
Rinse with plenty of water (remove contact lenses if easily possible).
Rinse mouth. Give one or two glasses of water to drink.
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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces 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.
Spillage Disposal
Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Wash away remainder with plenty of water.
毒性情報
Interactions
1,3-DIMETHYLUREA INDUCED CANCER IN RATS & MICE WHEN ADDED TO THEIR FOOD SIMULTANEOUSLY WITH SODIUM NITRITE. THE MINIMAL DOSES OF NITRITE NECESSARY TO INDUCE TUMORS, WHEN GIVEN SIMULTANEOUSLY WITH THE AMINO COMPD, WERE NOT MUCH HIGHER THAN THOSE ALLOWED AS FOOD ADDITIVES, & WERE MUCH LOWER THAN THE NITRITE CONCN IN FOODS FOLLOWING BACTERIAL NITRITE FORMATION.
SIMULTANEOUS TREATMENT OF PREGNANT RATS AND MICE WITH SODIUM NITRITE (0.5-0.75% IN DRINKING WATER ON DAYS 11-15 OF GESTATION) AND N,N'-DIMETHYLUREA (1000 MG/KG INTRAPERITONEALLY ON DAY 11 OR 13 OF GESTATION) PRODUCED THE SAME TERATOGENIC EFFECTS AS TREATMENT WITH THE NITROSYLATED HOMOLOGS OF THESE METHYLUREAS.
Signs and Symptoms
Cough.
Redness.
Redness.
Non-Human Toxicity Excerpts
N,N'-dimethylurea (DMU) was tested for mutagenicity in the Salmonella/microsome preincubation assay using the standard protocol approved by the National Toxicology Program. DMU was tested at doses of 0.10, 0.33, 1.0, 3.3, and 10 mg/plate in as many as 5 Salmonella typhimurium strains (TA1535, TA1537, TA97, TA98, and TA100) in the presence and absence of rat or hamster liver S-9. N,N'-dimethylurea was negative in these tests and the highest ineffective dose tested in any S. typhimurium strain was 10 mg/plate.
安全データ
- F
- 10-21
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- YS9868000
- 毒性
- LD50 orally in Rabbit: 4000 mg/kg
- hs_code
- 29241900
- risk_code
- 62-63-68
- 化審法
- (2)-1734
- safety_code
- 22-24/25
- 自然発火温度
- 400 °C
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 96-31-1(Hazardous Substances Data)
化学と産業
用途と製造
Formulations/Preparations
PREPN FOR INCR HAIR BODY BY PERMANENTLY SWELLING THE HAIR SHAFT WITH LESS LOSS OF TENSILE STRENGTH THEN WITH USUAL PREPARATIONS CONTAINING SOLN OF SYNTHETIC AMPHOTERIC DETERGENT, A BISULFITE, N,N'-DIMETHYLUREA, A CATIONIC CONDITIONER & AN ALCOHOL OR GLYCOL.
General Manufacturing Information
Not Known or Reasonably Ascertainable
Urea, N,N'-dimethyl-: ACTIVE
応用分野
用途有機合成原料。
用途繊維処理剤、ニトロセルロース用コロイド剤原料、医薬(キサチン)原料
使用N,N′-Dimethylurea can be used:As a starting material to synthesize N,N′-dimethyl-6-amino uracil. In combination with β-cyclodextrin derivatives, to form low melting mixtures (LMMs), which can be used as solvents for hydroformylation and Tsuji-Trost reactions.To synthesize N,N′-disubstituted-4-aryl-3,4-dihydropyrimidinones via Biginelli condensation under solvent-free conditions.
一般的な説明Colorless crystals.
調製方法
純化方法Crystallise the urea from acetone/diethyl ether by cooling in an ice bath. Also crystallise it from EtOH and dry it at 50o/5mm for 24hours [Bloemendahl & Somsen J Am Chem Soc 107 3426 1985]. [Beilstein 4 IV 207.]
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
定義本品は、次の化学式で表される化合物である。
定義ChEBI: A member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.
関連反応
関連ノート
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