基本情報
- 標準SMILES
CC(=O)Nc1ccccc1C- InChIKey
BPEXTIMJLDWDTL-UHFFFAOYSA-N- 分子式
- C9H11NO
- 平均分子量
- 149.19 g/mol
- 単同位体質量
- 149.08406397
概要
O-acetotoluidide appears as colorless crystals. Insoluble in water. (NTP, 1992)
名称と識別子
- 優先名称
- N-acetyl-o-toluidine
- IUPAC
- N-(2-methylphenyl)acetamide
- 現地名
- o-アセトトルイジン
- 英語名
- 2-Methylacetanilide
- 分子式
- C9H11NO
- 分子量
- 149.19
名称と別名
名称をさらに表示
データベース識別子
- CAS
120-66-1- PubChem CID
- 8443
- DTXSID
DTXSID1024413- ChEMBL
CHEMBL1568309- ChEBI
CHEBI:189137- UNII
- 425I3L2A81
- EC Number
- 204-414-4
- Nikkaji
- J5.330I
物性
構造計算による物性
- XLogP
- 0.9
- 極性表面積
- 29.1 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
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 144
実験および物理化学的性質
Chemical Classes
Nitrogen Compounds -> Other Aromatics (Nitrogen)
Dye
Density
1.168 (NTP, 1992) - Denser than water; will sink
1.168 @ 15 °C
Color/Form
CRYSTALS
COLORLESS
Solubility
Insoluble (NTP, 1992)
SLIGHTLY SOL IN WATER; SOL IN ALC, CHLOROFORM, ETHER
SOL IN BENZENE, GLACIAL ACETIC ACID
INSOL IN HOT WATER
Boiling Point
565 °F at 760 mmHg (NTP, 1992)
296 °C
Melting Point
230 °F (NTP, 1992)
110 °C
Physical Description
O-acetotoluidide appears as colorless crystals. Insoluble in water. (NTP, 1992)
Colorless solid; [HSDB] Colorless crystalline powder; [Alfa Aesar MSDS]
Other Experimental Properties
UV: 831 (Sadtler Research Laboratories Spectral Collection) /3-Methylacetanilide/
UV: 2664 (Absorption Spectra in the UV and visible Regions, Academic Press, New York) /4-Methylacetanilide/
物理化学的性質
- 融点
- 109 · 109-112 °C
- 沸点
- 296 °C · 296 °C
- 比重(密度)
- 1.16 · 1.16
- 屈折率
- 1.5279 · 1.5279 (estimate)
- 闪点
- 296 °C · 296°C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- アセトン、クロロホルム、トルエン、ベンゼンに溶けにくい。
- 外見
- 個体
- 酸解離定数(Pka)
- 15.13 · 15.13±0.70(Predicted)
- 色
- 針
- Merck
- 14 · 14,74
- BRN
- 2207054 · 2207054
- InChI
- InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
- InChIKey
- BPEXTIMJLDWDTL-UHFFFAOYSA-N
- SMILES
- C(NC1=CC=CC=C1C)(=O)C
- CAS データベース
- 120 · 120-66-1(CAS DataBase Reference)
- EPAの化学物質情報
- o-Acetotoluidide (120-66-1)
化学的性質
化学的特性WHITE TO OFF-WHITE CRYSTALLINE POWDER
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 543 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Reactivity Profile
O-ACETOTOLUIDIDE is an amide. Amides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides 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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong 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.
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.
毒性情報
安全データ
- tsca
- TSCA listed
- rtecs
- AN2900000
- 毒性
- mma-sat 1 mg/plate NTPTB* JAN 82
- hs_code
- 29242990
- risk_code
- 36/37/38-22
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 37/39-26-36-36/37
- 有毒物質データの
- 120-66-1(Hazardous Substances Data)
化学と産業
薬理情報
Metabolism/Metabolites
YIELDS N-ACETYLANTHRANILIC ACID IN RABBIT; BRAY, HG, & THORPE, WV, BIOCHEM J, 43, 211 (1948). /FROM TABLE/
FOLLOWING SINGLE DOSE (400 MG/KG SUBCUTANEOUS) OF O-(METHYL-(14)C)TOLUIDINE TO MALE F344 RAS, N-ACETYL-O-TOLUIDINE WAS PRODUCED AS A METABOLITE.
用途と製造
Uses
Used to make dyes; [HSDB]
CHEM INT FOR DYES, EG, C.I. SULFUR YELLOW 12
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
応用分野
使用o-Methylacetanilide is a substituted acetanilide that is used as precursor for various pharmaceuticals including their intermediates.
一般的な説明Colorless crystals. Insoluble in water.
調製方法
純化方法Crystallise the toluidide from hot H2O (solubility 1g/210mL), EtOH or aqueous EtOH. UV: max 230 and 280nm (EtOH). [Beilstein 12 H 792, 12 I 376, 12 II 439, 12 III 1853, 12 IV 1755.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
関連反応
関連ノート
読み込み中…