基本情報
- 標準SMILES
Cc1ccc(O)c(N)c1- InChIKey
ZMXYNJXDULEQCK-UHFFFAOYSA-N- 分子式
- C7H9NO
- 平均分子量
- 123.15 g/mol
- 単同位体質量
- 123.06841391
概要
2-amino-4-methylphenol is a brown powder. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Amino-4-methylphenol
- IUPAC
- 2-amino-4-methylphenol
- 現地名
- 2-アミノ-p-クレゾール
- 英語名
- 2-Amino-p-cresol
- 分子式
- C7H9NO
- 分子量
- 123.15
名称と別名
名称をさらに表示
データベース識別子
- CAS
95-84-1- PubChem CID
- 7264
- DTXSID
DTXSID4024488- ChEMBL
CHEMBL224282- ChEBI
CHEBI:39713- UNII
- 9ZV2574SER
- EC Number
- 202-457-3
- Nikkaji
- J95.381D
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 46.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 94.9
実験および物理化学的性質
Physical Description
2-amino-4-methylphenol is a brown powder. (NTP, 1992)
Brown solid; [CAMEO] Dark brown crystalline solid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 133 · 133-136 °C(lit.)
- 沸点
- 229.26 °C · 229.26°C (rough estimate)
- 比重(密度)
- 1.0877 · 1.0877 (rough estimate)
- 屈折率
- 1.5706 · 1.5706 (estimate)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- わずかに溶ける
- 酸解離定数(Pka)
- 10.06 · 10.06±0.18(Predicted)
- 外見
- フレークまたは結晶性粉末
- 色
- ベージュから灰褐色
- 水溶解度
- わずかに溶ける
- BRN
- 606494 · 606494
- InChI
- InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
- InChIKey
- ZMXYNJXDULEQCK-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(C)C=C1N
- CAS データベース
- 95 · 95-84-1(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Amino-p-cresol (95-84-1)
化学的性質
化学的特性White crystal powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 1.5% (1 of 65) of reports.
Warning
H302 (20%): 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 65 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Status: Active Update: 20-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20332
Phenol, 2-amino-4-methyl-: 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.
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.
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)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SJ6078000
- hs_code
- 29222900
- risk_code
- 36/37/38
- 化審法
- (3)-707, (3)-676
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 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
用途有機合成原料。
使用2-Amino-4-methylphenol was used in the synthesis of novel functionalized spiropyran derivatives of 2H-1,3-benzoxazinone series.
一般的な説明Brown powder.
調製方法
純化方法Recrystallise the cresol from H2O, Et2O or toluene. It sublimes in vacuo as plates or needles. The hydrochloride has m 222-224o (dec, from aqueous EtOH). [Beilstein 13 H 601, 13 I 227, 13 II 338, 13 III 1576.]
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