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4-Nitrobenzamide

HCID 12091
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
619-80-7
표준 SMILES
NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey
ZESWUEBPRPGMTP-UHFFFAOYSA-N
분자식
C7H6N2O3
평균 분자량
166.13 g/mol
단동위원소 질량
166.03784205

개요

P-nitrobenzamide is a white powder. (NTP, 1992)

이름 및 식별자

우선 이름
4-Nitrobenzamide
IUPAC
4-nitrobenzamide
영어명
p-Nitrobenzamide
분자식
C7H6N2O3
분자량
166.13

이름 및 동의어

4-NITROBENZAMIDEp-NitrobenzamideBenzamide, 4-nitro-4-nitro-benzamideDTXSID8022086NSC 2902EINECS 210-613-7AI3-01346DTXCID002086RefChem:1000394-NITROBENZOIC ACID, AMIDE210-613-7
이름 더 보기
NitrobenzaMidep-nitro-benzamid4-nitro-benzamidBenzamide,4-nitro-Benzamide,p-nitro-TIMTEC-BB SBB0082014-Nitrobenzamide>
ZESWUEBPRPGMTP-UHFFFAOYSA-N619-80-7Benzamide, p-nitro-MFCD00007994NSC-2902p-Nitrobenzamide, 98%4-Nitrobenzamide, 98%NITROBENZAMIDE, P-

데이터베이스 식별자

CAS
619-80-7
PubChem CID
12091
DTXSID
DTXSID8022086
ChEMBL
CHEMBL1483601
UNII
683NB4HAX7
EC Number
210-613-7
Nikkaji
J62.020C

물성

구조 계산 물성보충 중

XLogP
0.8
극성 표면적
88.9 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
12
형식 전하
0
복잡도
191

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift
LogP0.82
Solubilityless than 0.1 mg/mL at 64 °F (NTP, 1992)
Melting Point394 to 399 °F (NTP, 1992)
Physical DescriptionP-nitrobenzamide is a white powder. (NTP, 1992)

물리화학적 성질

녹는점
199 · 199-201 °C(lit.)
끓는 점
294.32 °C · 294.32°C (rough estimate)
밀도
1.4334 · 1.4334 (rough estimate)
굴절률
1.588 · 1.5880 (estimate)
산도 계수 (pKa)
15.02 · 15.02±0.50(Predicted)
물리적 상태
powder to crystal
색상
White to Orange to Green
수용성
18 °C에서 · 18°C에서 <0.01g/100mL
BRN
639263 · 639263
안정성
안정적인. 강한 산화제, 강한 염기와 호환되지 않습니다.

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Danger

H301 (71.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 16-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26217
Fire HazardsFlash point data for this compound are not available, however, it is probably combustible. (NTP, 1992)
Reactive GroupAmides and Imides
Reactivity Profile · 1건

A nitrated amide. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 3 (71.7%)

안전 및 보호

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzamide, 4-nitro-: ACTIVE

응용 분야

용도4-Nitrobenzamide was used in the preparation of 4-nitrobenziminosulfurane.

일반 설명White powder.

상·하류 제품 정보

하류 제품

Dabigatran Impurity 85-(4-니트로-페닐)-2H-테트라졸

관련 반응

36건
반응 기록 만들기
HRID 91293 반응식
HRID 91293생성물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 133936 반응식
HRID 133936생성물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 184834 반응식
HRID 184834반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 225201 반응식
HRID 225201반응물로uspto-grants-1980_11
HRID 257209 반응식
HRID 257209반응물로uspto-grants-1993_11
HRID 435189 반응식
HRID 435189반응물로uspto-grants-1983_08
HRID 641060 반응식
HRID 641060생성물로uspto-grants-2010_04
HRID 934227 반응식
HRID 934227생성물로Validation data from https://doi.org/10.1039/C8SC04228D
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InChI
InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)
InChIKey
ZESWUEBPRPGMTP-UHFFFAOYSA-N
SMILES
C(N)(=O)C1=CC=C([N+]([O-])=O)C=C1
NIST
4 · Benzamide, 4-nitro-(619-80-7)
EPA
p-Nitrobenzamide (619-80-7)

화학적 성질

white powder

Fire FightingFires involving this compound can be controlled with dry chemical, carbon dioxide or Halon extinguishers. (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.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: 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 your contaminated clothing and the adsorbent paper 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.

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
tsca
TSCA listed
rtecs
CV5601000
HS 번호
29242990
risk_code
23/24/25-22-20/21/22
hazard_code
T,Xn
safety_code
27-28-36/37/39-45-36
Hazard Classifications
Acute Tox. 4 Oral
스토리지 클래스
11 - Combustible Solids