3-(2,4-ジクロロフェニル)プロピオン酸

3-(2,4-Dichlorophenyl)propanoic acid

HCID 2740915

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基本情報

CAS: 55144-92-8
標準SMILES: O=C(O)CCc1ccc(Cl)cc1Cl
InChIKey: HLNPVFSCAMKIOD-UHFFFAOYSA-N
分子式: C9H8Cl2O2
平均分子量: 219.06 g/mol
単同位体質量: 217.9901349

名称と識別子

優先名称: 3-(2,4-Dichlorophenyl)propanoic acid
IUPAC: 3-(2,4-dichlorophenyl)propanoic acid
現地名: 3-(2,4-ジクロロフェニル)プロピオン酸
英語名: 3-(2,4-Dichlorophenyl)propionic acid
分子式: C9H8Cl2O2
分子量: 219.06

名称と別名

3-(2,4-dichlorophenyl)propanoic acid55144-92-8DTXSID20372397RefChem:490053DTXCID60323429625-886-13-(2,4-Dichlorophenyl)propionic acidMFCD00275605Benzenepropanoic acid, 2,4-dichloro-2,4-dichloro-benzenepropanoic acidSCHEMBL586345F9995-0941

名称をさらに表示

3-(2,4-ジクロロフェニル)プロピオン酸3-(2,4-ジクロロフェニル)プロパン酸2,4-DICHLOROHYDROCINNAMIC ACIDJR-6867, 3-(2,4-Dichlorophenyl)propanoic acid, 97%3-(2,4-Dichlorophenyl)propionic acid,2,4-Dichlorohydrocinnamic acid

CCG-248322NCGC00338538-013-(2,4-Dichlorophenyl)propionic acid, 97%Maybridge4_0041353-(2,4-DICHLOROPHENYL)PROPIONICACIDA830502SCHEMBL30567601HLNPVFSCAMKIOD-UHFFFAOYSA-N

データベース識別子

CAS: 55144-92-8
PubChem CID: 2740915
DTXSID: DTXSID20372397
EC Number: 625-886-1
Nikkaji: J90.251I

物性

構造計算による物性

XLogP: 2.9
極性表面積: 37.3 Å²
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: 3
重原子数: 13
形式電荷: 0
複雑度: 184

物理化学的性質

融点: 89 · 89-93 °C (lit.)
沸点: 336.6 · 336.6±27.0 °C(Predicted)
比重(密度): 1.392 · 1.392±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 4.55 · 4.55±0.10(Predicted)
色: Cream
InChI: 1S/C9H8Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChIKey: HLNPVFSCAMKIOD-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccc(Cl)cc1Cl
CAS データベース: 55144 · 55144-92-8(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (88.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (88.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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

Hazard Classes and CategoriesAcute Tox. 4 (86.7%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (88.9%)；Eye Irrit. 2 (11.1%)；STOT SE 3 (100%)；Aquatic Acute 1 (88.9%)

安全データ

wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 29163990
risk_code: 22-37/38-41-50/53
hazard_code: Xn,N,Xi
safety_code: 26-36-60-61
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids