3,5-디메틸-4-니트로벤조산

3,5-디메틸-4-니트로벤조산 · TIMTEC-BB SBB000338 · 3,5-Dimethyl-4-Nitrobezoic acid · 3,5-Dimethyl-4-nitrobenzoic acid · 4-NITRO-3,5-DIMETHYL BENZOIC ACID · Benzoic acid, 3,5-dimethyl-4-nitro- · 3,5-DIMETHYL-4-NITROBENZOIC ACID 97% · 3,5-DiMethyl-4-nitrobenzoic acid, 97%, 97%

https://huagongshe.com/ko/chemical/249413

식별자 및 물리적 특성

CAS No.	3095-38-3
분자식	C9H9NO4
평균 분자량	195.17 g/mol
단동위원소 질량	195.05315777 g/mol
SMILES	Cc1cc(C(=O)O)cc(C)c1[N+](=O)[O-]
InChIKey	RBAVFNOGEPCOQI-UHFFFAOYSA-N
PubChem CID	249413
EC No.	636-547-2
DTXSID	DTXSID00290267
현지명	3,5-디메틸-4-니트로벤조산

화학 및 물리적 성질

XLogP	2
극성 표면적	83.1
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	1
무거운 원자 수	14
형식 전하	0
복잡도	236
녹는점	221-223°C
끓는 점	356.5±30.0 °C(Predicted)
밀도	1.333±0.06 g/cm3(Predicted)
저장 조건	2-8°C
pKa(산도 계수)	3.56±0.10(Predicted)
용해도	물에 불용성.
BRN	1965772

안전 및 규제

GHS 분류	WarningH302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (90.7%)
위험 문구(R)	36/37/38
안전 문구(S)	26-36

용도

3,5-Dimethyl-4-nitrobenzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.