2-Methyl-5-nitrobenzoic acid

RARECHEM AL BO 0285 · 2-Methyl-5-nitrobenz · -5-nitrobenzoic acid · 5-NITRO-O-TOLUIC ACID · Dinitolmide Impurity 3 · Dinitolmide Impurity A · 2-Methyl-5-nitrobenzoic · 2-Methyl-3-nitrobenzoic

https://huagongshe.com/ko/chemical/519683

식별자 및 물리적 특성

CAS No.	1975-52-6
분자식	C8H7NO4
평균 분자량	181.15 g/mol
단동위원소 질량	181.0375077 g/mol
SMILES	Cc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey	DJRFJAVPROZZFL-UHFFFAOYSA-N
PubChem CID	519683
ChEMBL	CHEMBL2179896
EC No.	217-829-0
DTXSID	DTXSID2025638

화학 및 물리적 성질

XLogP	2.1
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)클로로포름에 용해됨
녹는점	347 to 352 °F (NTP, 1992)177-180 °C (lit.)
Physical Description	2-methyl-5-nitrobenzoic acid appears as needles or beige solid. (NTP, 1992)
끓는 점	314.24°C (rough estimate)
밀도	1.4283 (rough estimate)
굴절률	1.5468 (estimate)
저장 조건	Sealed in dry,Room Temperature
pKa(산도 계수)	3.12±0.10(Predicted)
물리적 상태	결정성 분말
색상	노란색에서 베이지색
용해도	22&C에서 <0.1g/100mL
BRN	2451300
InChI	InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey	DJRFJAVPROZZFL-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1C
NIST	2-Methyl-5-nitrobenzoic acid(1975-52-6)
EPA	2-Methyl-5-nitrobenzoic acid (1975-52-6)

화학적 성질

Light Yellow Solid

안전 및 규제

GHS 분류	WarningH302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (15.2%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (87%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (13%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 5 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.
운송 라벨(DOT)	Poison
화재 위험	Flash point data for this chemical are not availablehowever, 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)
반응성 그룹	Acids, CarboxylicNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile	2-METHYL-5-NITROBENZOIC ACID is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water

용도

2-Methyl-5-nitrobenzoic Acid (cas# 1975-52-6) is a compound useful in organic synthesis.

일반 설명

Needles or beige solid.