5-Methylisophthalic acid

5-METHYL-1,3-BENZENEDICARBOXYLIC ACID · UVITIC ACID · uvitinic acid · Einecs 207-881-2 · TIMTEC-BB SBB008429 · RARECHEM AL BO 1540 · 5-METHYLISOPHTHALIC ACID · 5-METHYL-1,3-BENZOIC ACID

https://huagongshe.com/ko/chemical/68137

식별자 및 물리적 특성

CAS No.	499-49-0
분자식	C9H8O4
평균 분자량	180.16 g/mol
단동위원소 질량	180.04225873 g/mol
SMILES	Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey	PMZBHPUNQNKBOA-UHFFFAOYSA-N
PubChem CID	68137
EC No.	207-881-2
DTXSID	DTXSID50198143

화학 및 물리적 성질

XLogP	1.3
극성 표면적	74.6
수소 결합 공여자 수	2
수소 결합 수용자 수	4
회전 가능 결합 수	2
무거운 원자 수	13
형식 전하	0
복잡도	202
녹는점	299-303 °C(lit.)
끓는 점	408.7±33.0 °C(Predicted)
밀도	1.377±0.06 g/cm3(Predicted)
저장 조건	Sealed in dry,Room Temperature
용해도	메탄올에 용해됨
물리적 상태	powder to crystal
pKa(산도 계수)	3.60±0.10(Predicted)
색상	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

화학적 성질

Solid

안전 및 규제

GHS 분류	WarningH315 (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 exposureRespiratory 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.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.8%)
수질 위해 등급(WGK)	3
관세 코드	29173990
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36/37/39
위험 참고 사항	Irritant
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

용도

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.