3-니트로-p-톨루익산

4-Methyl-3-nitrobenzoic acid

HCID 7319CAS 96-98-0

기본 정보

표준 SMILES
Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey
BBEWSMNRCUXQRF-UHFFFAOYSA-N
분자식
C8H7NO4
평균 분자량
181.15 g/mol
단동위원소 질량
181.0375077

이름 및 식별자

우선 이름
4-Methyl-3-nitrobenzoic acid
IUPAC
4-methyl-3-nitrobenzoic acid
현지명
3-니트로-p-톨루익산
영어명
4-Methyl-3-nitrobenzoic acid
분자식
C8H7NO4
분자량
181.15

이름 및 동의어

4-Methyl-3-nitrobenzoic acid96-98-03-Nitro-p-toluic acid3-Nitro-4-methylbenzoic acidBenzoic acid, 4-methyl-3-nitro-p-Toluic acid, 3-nitro-m-Nitro-p-toluic acid4-METHYL-3-NITRO-BENZOIC ACID4SVO2C6KJ2DTXSID6025642NSC-50659DTXCID705642
이름 더 보기
3-니트로-p-톨루익산4-메틸-3-니트로벤조산AKOS BBS-00007715RARECHEM AL BO 12923-Nitro-p-toluylsure4-Methyl-3-nitrobenzoic4-methyl-3-nitro-benzoicaci4-Methy-3-nitrobenzoic acid3-Nitro-4-methylbenzoic aicd
RefChem:99776202-549-33-Nitro-para-toluic acidMFCD000071744-METHYL-3-NITRO BENZOIC ACIDSCHEMBL177231BCP244784-Methyl-3-nitrobenzoic acid, 99%

데이터베이스 식별자

CAS
96-98-0
PubChem CID
7319
DTXSID
DTXSID6025642
ChEMBL
CHEMBL1488599
UNII
4SVO2C6KJ2
EC Number
202-549-3
Nikkaji
J62.021A

물성

구조 계산 물성

XLogP
1.9
극성 표면적
83.1 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
4
회전 가능 결합 수
1
무거운 원자 수
13

실험 및 물리화학적 성질

Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point369 to 374 °F (NTP, 1992)
Physical Description · 2건

Prismatic crystals or off-white powder. (NTP, 1992)

Solid; [CAMEO] Light yellow crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점
187 · 187-190 °C (lit.)
끓는 점
314.24 °C · 314.24°C (rough estimate)
밀도
1.4283 · 1.4283 (rough estimate)
증기압
0.001 Pa · 0.001Pa at 20℃
굴절률
1.5468 · 1.5468 (estimate)
저장 조건
Sealed in dry,Room Temperature

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.

Warning

H302 (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 exposure; Respiratory 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.

유해성 정보

Regulatory InformationStatus: Active Update: 28-04-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5345
DOT LabelPoison
Fire HazardsInformation concerning the flash point of this chemical is not available. 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)

Hazards SummaryMay cause irritation; Harmful by ingestion; May cause allergic reactions in sensitive individuals; [Sigma-Aldrich MSDS] See 4-Nitrobenzoic acid and 3-Nitrobenzoic acid.
Reactive GroupAcids, Carboxylic;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

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 alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol 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 alcohol 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)

규제 정보

Regulatory InformationStatus: Active Update: 28-04-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5345

안전 데이터

wgk
1
tsca
TSCA listed
HS 번호
29163990
risk_code
36/37/38-20/21/22-22
hazard_code
Xn,Xi
safety_code
36/37/39-26-22-36-24/25

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-methyl-3-nitro-: ACTIVE

응용 분야

용도4-Methyl-3-nitrobenzoic acid was used in the synthesis of one-dimensional (1D) lanthanide coordination complexes.

일반 설명Prismatic crystals or off-white powder.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

관련 반응

49건

연결된 노트

불러오는 중…