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p-니트로벤조일클로라이드

4-Nitrobenzoyl chloride

HCID 8502
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
122-04-3
표준 SMILES
O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIKey
SKDHHIUENRGTHK-UHFFFAOYSA-N
분자식
C7H4ClNO3
평균 분자량
185.56 g/mol
단동위원소 질량
184.98797067

개요

P-nitrobenzoyl chloride appears as yellow needles or powder with a pungent odor. (NTP, 1992)

이름 및 식별자

우선 이름
4-Nitrobenzoyl chloride
IUPAC
4-nitrobenzoyl chloride
현지명
p-니트로벤조일클로라이드
영어명
4-Nitrobenzoyl chloride
분자식
C7H4ClNO3
분자량
185.56

이름 및 동의어

4-Nitrobenzoyl chloride122-04-3P-NITROBENZOYL CHLORIDEBenzoyl chloride, 4-nitro-4-Nitrobenzoic acid chloridep-Nitrobenzoic acid chlorideBenzoyl chloride, p-nitro-DTXSID9025742X3H8PW2GC4NSC-5381DTXCID905742RefChem:525932
이름 더 보기
P-나이트로벤조일염화물p-니트로벤조일클로라이드P-나이트로벤조일염화물4-나이트로벤조일 클로라이드PNBC4-NitrobenzoylSKL7484-Nitrobenzoyl chlorp-Nitrobenzoyl chloriLABOTEST-BB LT000772604-nitro-benzoylchloridp-nitro-benzoylchloridNITROBENZOYL-4 CHLORIDE
204-517-44-Nitro-benzoyl chlorideMFCD00007345para-nitrobenzoyl chlorideNitrobenzoyl chloride, 4-4-Nitrobenzoyl-d4ChlorideCCRIS 31364-nitro benzoyl chloride

데이터베이스 식별자

CAS
122-04-3
PubChem CID
8502
DTXSID
DTXSID9025742
ChEMBL
CHEMBL1599838
UNII
X3H8PW2GC4
EC Number
204-517-4
Nikkaji
J47.843A

물성

구조 계산 물성보충 중

XLogP
2.9
극성 표면적
62.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
12
형식 전하
0
복잡도
193

실험 및 물리화학적 성질

Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesChemical shift
SolubilityDecomposes (NTP, 1992)
Boiling Point396 to 401 °F at 105 mmHg (NTP, 1992)
Melting Point167 °F (NTP, 1992)
Physical Description · 2건

P-nitrobenzoyl chloride appears as yellow needles or powder with a pungent odor. (NTP, 1992)

Bright yellow solid with pungent odor; [Merck Index] Yellow crystalline solid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
71 · 71-74 °C (lit.)
끓는 점
202 · 202-205 °C/105 mmHg (lit.)
밀도
1.53 · 1.53
굴절률
1.589 · 1.5890 (estimate)
인화점
102 °C · 102 °C
저장 조건
30 °C · Store below +30°C.
용해도
테라히드로푸란, 디클로로메탄, 클로로포름 및 피리딘에 용해됩니다.

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 137 reports by companies from 9 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 4건

Chemical: Benzoyl chloride, 4-nitro-

Benzoyl chloride, 4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoyl chloride, 4-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 26-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/16497

4-Nitrobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelCorrosive
Fire HazardsFlash point data are not available for this chemical, but it is combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Hazards Summary · 1건

Causes ataxia and muscle contraction or spasticity in oral lethal-dose studies of mice, rabbits, and rats; Causes other changes in lungs, thorax, or respiration, pigmented or nucleated red blood cells, and changes in the spleen in 17-week intermittent inhalation studies (species not specified); Causes other changes in blood in 30-day intermittent oral studies of rats; [RTECS] Decomposed by water; [Merck Index] Reacts with water; [CAMEO] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See Nitrobenzene and Benzoyl chloride.

화학 및 산업

용도 및 제조

UsesUsed as an intermediate for dye stuffs and other chemicals; [NTP]
U.S. Production2023: <50,000 lb
General Manufacturing InformationBenzoyl chloride, 4-nitro-: ACTIVE

응용 분야

용도4-Nitrobenzoyl Chloride is used inorganic syntheses such as Michael additions. Also used in the synthesis of polysubstituted furanonaphthoquinoines.

일반 설명Yellow needles or powder with a pungent odor.

상·하류 제품 정보

상류 원료

4-니트로안식향산포스포러스옥시클로라이드염화 티오닐

하류 제품

7-Amino-3-[(5-methyl-1,3,4-thiadiazol-2-ylthio)methyl]-3-cephem-4-carboxylic AcidN-(p-Aminobenzoyl)glutamic acidP-NITROBENZOYL-L-GLUTAMIC ACID4-벤조일아세트아닐리드Butethamine4-Nitroacetophenone

관련 반응

905건
반응 기록 만들기
HRID 1339 반응식
HRID 1339반응물로uspto-grants-1998_03
HRID 2446 반응식
HRID 2446반응물로uspto-grants-1998_03
HRID 3522 반응식
HRID 3522반응물로uspto-grants-1998_03
HRID 3526 반응식
HRID 3526반응물로uspto-grants-1998_03
HRID 3533 반응식
HRID 3533반응물로uspto-grants-1998_03
HRID 3538 반응식
HRID 3538반응물로uspto-grants-1998_03
HRID 3543 반응식
HRID 3543반응물로uspto-grants-1998_03
HRID 3548 반응식
HRID 3548반응물로uspto-grants-1998_03
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화합물 노트

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물리적 상태
플레이크 또는 결정
색상
노란색
냄새
자극적인 냄새
수용성
물에서 분해되다
Merck
14 · 14,6589
BRN
473192 · 473192
안정성
안정적이지만 습기에 민감합니다. 타기 쉬운. 물, 알코올, 강산화제, 강염기와 호환되지 않습니다.
InChI
1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
InChIKey
SKDHHIUENRGTHK-UHFFFAOYSA-N
SMILES
[O-][N+](=O)c1ccc(cc1)C(Cl)=O
NIST
4 · 4-Nitrobenzoic acid chloride(122-04-3)
EPA
p-Nitrobenzoyl chloride (122-04-3)

화학적 성질

yellow needles or powder

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity AlertsWater-Reactive
Reactivity Profile · 1건

P-NITROBENZOYL CHLORIDE is incompatible with bases (including amines), with strong oxidizing agents, and with alcohols. May react with reducing agents. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].

Air and Water ReactionsUnstable in moist surroundings and should be kept in a tightly-closed container. React with water or steam (NTP, 1992).
Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 및 보호

Fire FightingFires involving this compound should 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.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and 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 absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
DM6651000
ridadr
UN 3261 8/PG 2
독성
LD50 orally in Rabbit: 5600 mg/kg
HS 번호
29163900
risk_code
34
hazard_code
C
safety_code
26-36/37/39-45
포장분류
II
위험 등급
8
기존화학 물질
97-3-32
F 고인화성물질
9-19-21
Hazard Classifications
Eye Dam. 1Met. Corr. 1Skin Corr. 1B
스토리지 클래스
8A - Combustible corrosive hazardous materials
1,3-디클로로-4-플로오르벤젠
N-(2-(2-디에틸아미노)에틸)-4-니트로벤즈아미드
프로카인아미드하이드로클로라이드
피프로닐
AURINTRICARBOXYLIC ACID
4-플루오로-4'-니트로벤조페논
1,4-디니트로나프탈렌
P-아미노벤즈아마이드
Otilonium bromide
4,4′-디아미노벤즈아닐리드
1,3-프로판디올 비스(4-아미노벤조에이트)
4-AZIDOBENZOIC ACID
CI 36900
trisodium [7-[[4-[[4-[[4-[[2,4-dihydroxy-5-[(2-hydroxy-5-sulphophenyl)azo]phenyl]azo]benzoyl]amino]-o-tolyl]azo]-o-tolyl]azo]naphthalene-1,3-disulphonato(5-)]cuprate(3-)