3-니트로-p-톨루익산

3-니트로-p-톨루익산 · 4-메틸-3-니트로벤조산 · AKOS BBS-00007715 · RARECHEM AL BO 1292 · 3-Nitro-p-toluylsure · 3-NITRO-P-TOLUIC ACID · 4-Methyl-3-nitrobenzoic · 4-methyl-3-nitro-benzoicaci

https://huagongshe.com/ko/chemical/7319

식별자 및 물리적 특성

CAS No.	96-98-0
분자식	C8H7NO4
평균 분자량	181.15 g/mol
단동위원소 질량	181.0375077 g/mol
SMILES	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey	BBEWSMNRCUXQRF-UHFFFAOYSA-N
PubChem CID	7319
ChEMBL	CHEMBL1488599
EC No.	202-549-3
DTXSID	DTXSID6025642
현지명	3-니트로-p-톨루익산

화학 및 물리적 성질

XLogP	1.9
극성 표면적	83.1
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	1
무거운 원자 수	13
형식 전하	0
복잡도	223
용해도	less than 1 mg/mL at 72 °F (NTP, 1992)0.257g/L
녹는점	369 to 374 °F (NTP, 1992)187-190 °C (lit.)
Physical Description	Prismatic crystals or off-white powder. (NTP, 1992)Solid[CAMEO] Light yellow crystalline solid[Sigma-Aldrich MSDS]
끓는 점	314.24°C (rough estimate)
밀도	1.4283 (rough estimate)
증기압	0.001Pa at 20℃
굴절률	1.5468 (estimate)
저장 조건	Sealed in dry,Room Temperature
물리적 상태	결정성 분말
pKa(산도 계수)	3.66±0.10(Predicted)
색상	흰색에서 밝은 노란색
용해도	22&C에서 <0.1g/100mL
BRN	1874411
InChI	1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey	BBEWSMNRCUXQRF-UHFFFAOYSA-N
SMILES	Cc1ccc(cc1[N+]([O-])=O)C(O)=O
LogP(분배 계수)	1.65 at 23℃ and pH6.3-6.7
EPA	4-Methyl-3-nitrobenzoic acid (96-98-0)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.WarningH302 (83%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (14.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (12.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).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.
규제 정보	Status: Active Update: 28-04-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5345
운송 라벨(DOT)	Poison
화재 위험	Information concerning the flash point of this chemical is not available. It is probably combustible. (NTP, 1992)
건강 유해성	Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:TOXIC and/or CORROSIVEinhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
유해성 요약	May cause irritationHarmful by ingestion

용도

4-Methyl-3-nitrobenzoic acid was used in the synthesis of one-dimensional (1D) lanthanide coordination complexes.

일반 설명

Prismatic crystals or off-white powder.