CAS 62089-35-4 2-Methyl-3-(trifluoromethyl)benzoic acid (HCID 2775584)

基本情報

CAS: 62089-35-4
標準SMILES: Cc1c(C(=O)O)cccc1C(F)(F)F
InChIKey: SSCFPSMXIDAJDT-UHFFFAOYSA-N
分子式: C9H7F3O2
平均分子量: 204.15 g/mol
単同位体質量: 204.03981412

名称と識別子

優先名称: 2-Methyl-3-(trifluoromethyl)benzoic acid
IUPAC: 2-methyl-3-(trifluoromethyl)benzoic acid
現地名: 2-メチル-3-トリフルオロメチル安息香酸
英語名: 2-METHYL-3-(TRIFLUOROMETHYL)BENZOIC ACID
分子式: C9H7F3O2
分子量: 204.15

名称と別名

2-methyl-3-(trifluoromethyl)benzoic Acid62089-35-4DTXSID90379595RefChem:88072DTXCID90330621629-987-12-Methyl-3-trifluoromethylbenzoic acidMFCD01631588Benzoic acid, 2-methyl-3-(trifluoromethyl)-SCHEMBL6979513-trifluoromethyl-2-methybenzoic acid3-Carboxy-2-methylbenzotrifluoride

名称をさらに表示

2-メチル-3-トリフルオロメチル安息香酸2-メチル-3-(トリフルオロメチル)安息香酸RARECHEM AL BO 2138Benzoic acid,2-Methyl-3-(trifluoroMethyl)-3-Carboxy-2-methylbenzotrifluoride, 2-Carboxy-6-(trifluoromethyl)toluene

3-tri2-METHYL-3-(TRIFLUOROMETHYL)BENZOICACIDSCHEMBL8482615SBB0932553-trifluoromethyl-2-methylbenzoic acidAKOS015956002AC-9039CS-W015434

データベース識別子

CAS: 62089-35-4
PubChem CID: 2775584
DTXSID: DTXSID90379595
EC Number: 629-987-1

物性

構造計算による物性

XLogP: 2.7
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: 5
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 106 · 106-109℃
沸点: 256.8 · 256.8±40.0 °C(Predicted)
比重(密度): 1.345 · 1.345±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: crystalline powder
酸解離定数(Pka): 3.52 · 3.52±0.10(Predicted)
色: White
InChI: InChI=1S/C9H7F3O2/c1-5-6(8(13)14)3-2-4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey: SSCFPSMXIDAJDT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(F)(F)F)=C1C
CAS データベース: 62089 · 62089-35-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.