基本情報
- 標準SMILES
Cc1ccc(N)c(O)c1- InChIKey
HCPJEHJGFKWRFM-UHFFFAOYSA-N- 分子式
- C7H9NO
- 平均分子量
- 123.15 g/mol
- 単同位体質量
- 123.06841391
名称と識別子
- 優先名称
- 2-Amino-5-methylphenol
- IUPAC
- 2-amino-5-methylphenol
- 現地名
- 6-アミノ-m-クレゾール
- 英語名
- 6-Amino-m-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
2835-98-5- PubChem CID
- 76082
- DTXSID
DTXSID20182594- UNII
- QCG4ES2A26
- EC Number
- 220-620-7
- Nikkaji
- J13.777D
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
実験および物理化学的性質
物理化学的性質
- 融点
- 160 · 160-162 °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
- 1.538 · 1.5380 (estimate)
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- DMSO(微量)、メタノール(微量)
- 外見
- 個体
- 酸解離定数(Pka)
- 9.87 · 9.87±0.10(Predicted)
- 色
- ベージュからダークベージュ
- 水溶解度
- 溶ける
- BRN
- 386144 · 386144
- 安定性
- 吸湿性
- 化粧品成分の機能
- ヘアカラーリング
- InChI
- 1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3
- InChIKey
- HCPJEHJGFKWRFM-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N)c(O)c1
- LogP
- 0.9 · 0.900 (est)
- CAS データベース
- 2835 · 2835-98-5(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Phenol, 2-amino-5-methyl-(2835-98-5)
化学的性質
化学的特性Beige to brown crystal powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (62.4%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (89.9%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (42.2%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (89.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (89%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;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
Chemical: Phenol, 2-amino-5-methyl-
Phenol, 2-amino-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (62.4%);Skin Irrit. 2 (89.9%);Skin Sens. 1 (42.2%);Eye Irrit. 2A (89.9%);STOT SE 3 (89%)
Acute toxicity (ingestion) - category 4;Germ cell mutagenicity - category 2;Skin sensitisation - category 1A
毒性情報
Toxicity Summary
The Expert Panel for Cosmetic Ingredient Safety concluded that the available data are insufficient to make a determination of safety for 6-Amino-m-Cresol under the intended conditions of use as a hair dye ingredient.
The available data are insufficient to support safety
法規制情報
Regulatory Information
Chemical: Phenol, 2-amino-5-methyl-
Phenol, 2-amino-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 1
- rtecs
- SJ6090000
- hs_code
- 29222900
- risk_code
- 36/37/38-20/21/22
- 化審法
- (3)-707
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Hazard Classifications
- Acute Tox. 4 OralSkin Sens. 1
- 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-5-methylphenol was used in the synthesis of tridentate Schiff base ligand and novel non-metallocene catalysts with phenoxy-imine ligands.
一般的な説明2-Amino-5-methylphenol reacts with bovine hemoglobin to form 2-amino-4,4α-dihydro-4α-7-dimethyl-3H-phenoxazine-3-one, which inhibits the proliferation of Poliovirus in Vero cells. It is converted to dihydrophenoxazinone by purified human hemoglobin.
調製方法
純化方法Crystallise it from H2O, 50% EtOH, or toluene. [Beilstein
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