基本情報
- 標準SMILES
COc1cc(N)ccc1C- InChIKey
ONADZNBSLRAJFW-UHFFFAOYSA-N- 分子式
- C8H11NO
- 平均分子量
- 137.18 g/mol
- 単同位体質量
- 137.08406397
概要
O-cresidine is a brown chunky solid. (NTP, 1992)
名称と識別子
- 優先名称
- 3-Methoxy-4-methylaniline
- IUPAC
- 3-methoxy-4-methylaniline
- 現地名
- 3-メトキシ-4-メチルベンゼンアミン
- 英語名
- 3-Methoxy-4-methylaniline
- 分子式
- C8H11NO
- 分子量
- 137.18
名称と別名
名称をさらに表示
データベース識別子
- CAS
16452-01-0- PubChem CID
- 27882
- DTXSID
DTXSID9024855- ChEMBL
CHEMBL3188424- UNII
- V82SCC5X3Q
- EC Number
- 240-500-8
- Nikkaji
- J141.483F
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 35.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 105
実験および物理化学的性質
物理化学的性質
- 融点
- 57 · 57-59 °C
- 沸点
- 252.03 °C · 252.03°C (rough estimate)
- 比重(密度)
- 1.063 · 1.0630 (rough estimate)
- 屈折率
- 1.5647 · 1.5647 (estimate)
- 闪点
- 113 ℃ · >113℃
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- クロロホルム(少量)、メタノール(少量)
- 外見
- 個体
- 酸解離定数(Pka)
- 4.61 · 4.61±0.10(Predicted)
- 色
- 茶色
- 水溶解度
- 水に不溶。
- InChI
- 1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3
- InChIKey
- ONADZNBSLRAJFW-UHFFFAOYSA-N
- SMILES
- COc1cc(N)ccc1C
- CAS データベース
- 16452 · 16452-01-0(CAS DataBase Reference)
- EPAの化学物質情報
- 3 · 3-Methoxy-4-methylaniline (16452-01-0)
安全と法規制
GHS分類
GHS Classification
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 44 reports by companies from 4 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-CRESIDINE neutralizes acids in weakly exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. May generate hydrogen, a flammable gas, in combination with strong reducing agents such as hydrides. Reacts with oxidizing agents (NTP, 1992).
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: 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.
安全データ
- wgk
- 3
- rtecs
- CY0888000
- ridadr
- UN2811
- hs_code
- 2922500090
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 13 - Non Combustible Solids
化学と産業
応用分野
使用3-Methoxy-4-methylaniline, afforded by an electrophilic substitution, using the 2-methoxy-substituted iron complex sail followed by oxidative cyclization with concomitant aromation of the resulting iron complex. It is used to produce 8-methoxy-7-methylalloxazine. This reaction will need solvent ethanol, H2O
一般的な説明Brown chunky solid.
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