基本情報
- CAS
102-29-4- 標準SMILES
CC(=O)Oc1cccc(O)c1- InChIKey
ZZPKZRHERLGEKA-UHFFFAOYSA-N- 分子式
- C8H8O3
- 平均分子量
- 152.15 g/mol
- 単同位体質量
- 152.04734411
名称と識別子
- 優先名称
- Acetylresorcinol
- IUPAC
- (3-hydroxyphenyl) acetate
- 現地名
- レソルシノール モノアセタート
- 英語名
- 3-Hydroxyphenyl acetate
- 分子式
- C8H8O3
- 分子量
- 152.15
名称と別名
名称をさらに表示
データベース識別子
- CAS
102-29-4- PubChem CID
- 5055
- DTXSID
DTXSID6045901- ChEMBL
CHEMBL1593874- ChEBI
CHEBI:29672- UNII
- YL6O37RD1S
- EC Number
- 203-022-0
- Nikkaji
- J5.006G
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 46.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 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
Collision Cross Section
126.1 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
126.5 Ų [M-H]-
物理化学的性質
- 融点
- 129 · 129-133 °C
- 沸点
- 283 °C · 283 °C(lit.)
- 比重(密度)
- 1.223 g/mL · 1.223 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.537(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 43 mg/mL · DMSO : ≥ 43 mg/mL (282.62 mM)
- 酸解離定数(Pka)
- 9.2 · 9.20±0.10(Predicted)
- 外見
- clear liquid
- 色
- Colorless to Yellow to Orange
- Merck
- 13 · 13,8240
- 化粧品成分の機能
- ヘアコンディショニング帯電防止スキンコンディショニング
- InChI
- 1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3
- InChIKey
- ZZPKZRHERLGEKA-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1cccc(O)c1
- LogP
- 1.23 · 1.230
- CAS データベース
- 102 · 102-29-4(CAS DataBase Reference)
- NISTの化学物質情報
- Resorcinol Monoacetate(102-29-4)
- EPAの化学物質情報
- 1 · 1,3-Benzenediol, monoacetate (102-29-4)
化学的性質
化学的特性clear yellow to brown viscous liquid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 47.4% (37 of 78) of reports.
Danger
H302 (52.6%): Harmful if swallowed [Warning Acute toxicity, oral];H317 (51.3%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (51.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 78 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 37 of 78 reports by companies.;There are 3 notifications provided by 41 of 78 reports by companies with hazard statement code(s).;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
法規制情報
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- VH2750000
- ridadr
- UN 3082 9 / PGIII
- hs_code
- 29153900
- risk_code
- 22-37/38-41-43-36/37/38-50-38
- 化審法
- (3)-2785
- 消防法
- 危-4-3-III
- hazard_code
- Xn,Xi,N
- safety_code
- 26-36/37/39-36-61
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
応用分野
使用antiviral
サプライヤー67 社
補足説明
定義ChEBI: A member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted to its acetate ester. It has keratolytic properties and has been used for the treatment of acne.
関連反応
化合物ノート
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