CAS 50-43-1 2,4,6-Trichlorobenzoic acid (HCID 5764)

名称と識別子

優先名称: 2,4,6-Trichlorobenzoic acid
IUPAC: 2,4,6-trichlorobenzoic acid
現地名: 2,4,6-トリクロロ安息香酸
英語名: 2,4,6-Trichlorobenzoic acid
分子式: C7H3Cl3O2
分子量: 225.46

名称と別名

2,4,6-TRICHLOROBENZOIC ACID50-43-1Benzoic acid, 2,4,6-trichloro-0BWG1HX6CKDTXSID9075329RefChem:908703DTXCID9040764610-531-52,4,6-TrichlorobenzoicacidMFCD00060699AI3-33271AC7761

名称をさらに表示

2,4,6-トリクロロ安息香酸Trysben (TM)TIMTEC-BB SBB003323RARECHEM AL BO 05632,4,6-TrichlorobenzoLABOTEST-BB LT004547482,4,6-trichloro-benzoicaciPhloroglucinol Impurity 852,4,6-trichlorobbenzoicacidTrichlorobenzoyl Impurity 2

AKOS015888143CS-W010437BP-12597T1518EN300-134958Q272365852,4,6-Trichloro-benzoic acidUNII-0BWG1HX6CK

データベース識別子

CAS: 50-43-1
PubChem CID: 5764
DTXSID: DTXSID9075329
ChEMBL: CHEMBL566989
UNII: 0BWG1HX6CK
EC Number: 610-531-5
Nikkaji: J55.470G

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: 1
重原子数: 12
形式電荷: 0
複雑度: 173

物理化学的性質

融点: 160 · 160-164 °C (lit.)
沸点: 329.7 · 329.7±37.0 °C(Predicted)
比重(密度): 1.5599 · 1.5599 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 1.4 · 1.40±0.25(Predicted)
色: White to Light yellow to Light orange
BRN: 1874127 · 1874127
InChI: 1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKey: RAFFVQBMVYYTQS-UHFFFAOYSA-N
SMILES: OC(=O)c1c(Cl)cc(Cl)cc1Cl
CAS データベース: 50 · 50-43-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzoic acid, 2,4,6-trichloro-(50-43-1)
EPAの化学物質情報: 2 · 2,4,6-Trichlorobenzoic acid (50-43-1)

化学的性質

化学的特性beige to light brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 46 reports by companies from 6 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 InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

法規制情報

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DH8050000
hs_code: 29163990
risk_code: 36/37/38
化審法: (3)-62
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2,4,6-trichloro-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用2,4,6-Trichlorobenzoic acid can be used as reactant involved in Active-sodium-promoted reductive cleavage of halogenated benzoic acids; Synthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonists ; Flame retardant monomer synthesis; Synthesis of 3,4,7-trisubstituted coumarins for use as antifungals and Solid-phase synthesis of saphenamycin analogs with antimicrobial activity.

一般的な説明Structure and hydrogen bonding pattern in 2,4,6-trichlorobenzoic acid is reported.