5-メチルイソフタル酸

5-Methylisophthalic acid

HCID 68137CAS 499-49-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: PMZBHPUNQNKBOA-UHFFFAOYSA-N
分子式: C9H8O4
平均分子量: 180.16 g/mol
単同位体質量: 180.04225873

名称と識別子

優先名称: 5-Methylisophthalic acid
IUPAC: 5-methylbenzene-1,3-dicarboxylic acid
現地名: 5-メチルイソフタル酸
英語名: 5-Methylisophthalic acid
分子式: C9H8O4
分子量: 180.16

名称と別名

5-Methylisophthalic acid5-Methyl-1,3-benzenedicarboxylic acidIsophthalic acid, 5-methyl-1,3-Benzenedicarboxylic acid, 5-methyl-DTXSID50198143EINECS 207-881-2NSC 41436RefChem:103203DTXCID80120634207-881-2PMZBHPUNQNKBOA-UHFFFAOYSA-N499-49-0

名称をさらに表示

5-メチルイソフタル酸ウビチン酸3,5-トルエンジカルボン酸5-メチル-1,3-ベンゼンジカルボン酸ウビト酸5-メチルイソフタル酸, 98%5-メチルベンゼン-1,3-ジカルボン酸uvitinic acidTIMTEC-BB SBB008429RARECHEM AL BO 15405-MethylisophthalicAcid>5-Methylisophthalic acid 97%

5-methylbenzene-1,3-dicarboxylic acidUVITIC ACIDMFCD00013986L828A4V3R65-methyl-1,3-benzoic acidSCHEMBL40661UNII-L828A4V3R65-Methylisophthalic acid, 97%

データベース識別子

CAS: 499-49-0
PubChem CID: 68137
DTXSID: DTXSID50198143
UNII: L828A4V3R6
EC Number: 207-881-2
Nikkaji: J101.876K

物性

構造計算による物性

XLogP: 1.3
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 202

物理化学的性質

融点: 299 · 299-303 °C(lit.)
沸点: 408.7 · 408.7±33.0 °C(Predicted)
比重(密度): 1.377 · 1.377±0.06 g/cm3(Predicted)
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): 3.6 · 3.60±0.10(Predicted)
色: White to Light yellow to Green
InChI: InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey: PMZBHPUNQNKBOA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(C)=CC(C(O)=O)=C1
CAS データベース: 499 · 499-49-0(CAS DataBase Reference)

化学的性質

化学的特性Solid

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

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

安全データ

wgk: 3
hs_code: 29173990
risk_code: 36/37/38
化審法: (3)-1373
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
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

応用分野

使用5-Methylisophthalic acid can be used in the synthesis of a La(III)–Co(II) heterometallic framework via reaction with lanthanum(III)chloride hydrate and cobalt(II)acetate under ionothermal conditions.