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2-Methyl-5-nitrobenzoic acid

HCID 519683
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
1975-52-6
표준 SMILES
Cc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey
DJRFJAVPROZZFL-UHFFFAOYSA-N
분자식
C8H7NO4
평균 분자량
181.15 g/mol
단동위원소 질량
181.0375077

이름 및 식별자

우선 이름
2-Methyl-5-nitrobenzoic acid
IUPAC
2-methyl-5-nitrobenzoic acid
영어명
2-Methyl-5-nitrobenzoic acid
분자식
C8H7NO4
분자량
181.15

이름 및 동의어

2-METHYL-5-NITROBENZOIC ACID5-Nitro-o-toluic acidEINECS 217-829-03-Nitro-6-methylbenzoic acidDTXSID2025638RefChem:88179DTXCID805638O-TOLUIC ACID, 5-NITRO-217-829-0DJRFJAVPROZZFL-UHFFFAOYSA-N1975-52-6Benzoic acid, 2-methyl-5-nitro-
이름 더 보기
RARECHEM AL BO 02852-Methyl-5-nitrobenz-5-nitrobenzoic acid2-Methyl-5-nitrobenzoic2-Methyl-3-nitrobenzoic
5-nitro-2-methylbenzoic acid2-Methyl-5-nitro-benzoic acidMFCD00007371Diethyl-d10 CarbonateDinitolmide Impurity A2-Methyl-5-nitrobenzoicacid2-Methyl-5-nitro benzoic acidDinitolmide Impurity 3

데이터베이스 식별자

CAS
1975-52-6
PubChem CID
519683
DTXSID
DTXSID2025638
ChEMBL
CHEMBL2179896
UNII
V32SF9XBE2
EC Number
217-829-0
Nikkaji
J26.933F

물성

구조 계산 물성보충 중

XLogP
2.1
극성 표면적
83.1 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
4
회전 가능 결합 수
1
무거운 원자 수
13
형식 전하
0
복잡도
223

실험 및 물리화학적 성질

Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point347 to 352 °F (NTP, 1992)
Physical Description2-methyl-5-nitrobenzoic acid appears as needles or beige solid. (NTP, 1992)

물리화학적 성질

녹는점
177 · 177-180 °C (lit.)
끓는 점
314.24 °C · 314.24°C (rough estimate)
밀도
1.4283 · 1.4283 (rough estimate)
굴절률
1.5468 · 1.5468 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
클로로포름에 용해됨
산도 계수 (pKa)
3.12 · 3.12±0.10(Predicted)
물리적 상태
결정성 분말
색상
노란색에서 베이지색
수용성
22 · 22&C에서 <0.1g/100mL
BRN
2451300 · 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)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

Warning

H302 (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 exposure; Respiratory 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.

유해성 정보

DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health Hazards · 1건

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;TOXIC and/or CORROSIVE; inhalation, 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)

Reactive GroupAcids, Carboxylic;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

화학 및 산업

응용 분야

용도2-Methyl-5-nitrobenzoic Acid (cas# 1975-52-6) is a compound useful in organic synthesis.

일반 설명Needles or beige solid.

상·하류 제품 정보

상류 원료

Methyl 5-nitro-2-methylbenzoate테트라하이드로푸란하이드록시 리튬물

하류 제품

5-요오도-2-메틸벤조산6-Nitrophthalide3,5-디니트로-o-톨루익 산Methyl 5-nitro-2-methylbenzoate5-[[[(1,1-디메틸에톡시)카르보닐]아미노]메틸]-2-메틸-벤조산메틸에스테르3-iodo-2-methyl-5-nitrobenzoic acid1(2H)-Isoquinolinone, 7-amino-4-bromo-4-Bromo-7-nitroisoquinolin-1(2H)-one

관련 반응

88건
반응 기록 만들기
HRID 8913 반응식
HRID 8913반응물로uspto-grants-2006_08
HRID 8954 반응식
HRID 8954반응물로uspto-grants-2006_08
HRID 146293 반응식
HRID 146293반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 146324 반응식
HRID 146324반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 155174 반응식
HRID 155174반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 160331 반응식
HRID 160331반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 172338 반응식
HRID 172338반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 194815 반응식
HRID 194815반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
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새 노트새 반응견적 요청하기
InChIKey
DJRFJAVPROZZFL-UHFFFAOYSA-N
SMILES
C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1C
NIST
2 · 2-Methyl-5-nitrobenzoic acid(1975-52-6)
EPA
2 · 2-Methyl-5-nitrobenzoic acid (1975-52-6)

화학적 성질

Light Yellow Solid

Reactivity Profile · 1건

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; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (87%);Skin Irrit. 2 (15.2%);Skin Sens. 1 (87%);Eye Irrit. 2A (15.2%);STOT SE 3 (13%)

안전 및 보호

Fire FightingFires involving this compound can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Isolation and Evacuation · 1건

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

안전 데이터

wgk
3
ridadr
2811
HS 번호
29163900
risk_code
22-43-36/37/38-20/21/22
hazard_code
Xn,Xi
safety_code
37/39-36/37/39-26-22
위험 등급
IRRITANT
Hazard Classifications
Acute Tox. 4 OralSkin Sens. 1
스토리지 클래스
11 - Combustible Solids