기본 정보
- 표준 SMILES
O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]- InChIKey
NUFNQYOELLVIPL-UHFFFAOYSA-N- 분자식
- C14H7ClF3NO5
- 평균 분자량
- 361.65 g/mol
- 단동위원소 질량
- 360.99648466
개요
Acifluorfen is a member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of benzoic acids, a monocarboxylic acid, an aromatic ether, a C-nitro compound, an organochlorine compound and an organofluorine compound.
이름 및 식별자
- 우선 이름
- Acifluorfen
- IUPAC
- 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
- 영어명
- Acifluorfen
- 분자식
- C14H7ClF3NO5
- 분자량
- 361.66
이름 및 동의어
Acifluorfen50594-66-6AcifluorfeneTackle5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoic acid5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid5-(2-Chloro-4-trifluoromethylphenoxy)-2-nitrobenzoic acidDTXSID00200222-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acidOI60IB203ABenzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-DTXCID6022
이름 더 보기
ppg-847RH-6201MC 10109MC 10978BLAZER(R)Aciuorfen
CHEBI:73172Benzoic acid, 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitro-RefChem:109258256-634-5AcifluorofenC14H7ClF3NO5BlazerAcifluorfen [BSI:ISO]
데이터베이스 식별자
- CAS
50594-66-6- PubChem CID
- 44073
- DTXSID
DTXSID0020022- ChEMBL
CHEMBL222440- ChEBI
CHEBI:73172- UNII
- OI60IB203A
- EC Number
- 256-634-5
- Nikkaji
- J10.218K
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 92.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 484
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
Pesticide (Acifluorfen) -> USDA PDB
Pesticide
LogP
3.70
4.26
Solubility
0.12 mg/mL at 25 °C
>54.2 [ug/mL] (The mean of the results at pH 7.4)
Melting Point240 °C
Physical DescriptionSolid
Collision Cross Section244.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0020022]
물리화학적 성질
- 녹는점
- 151.5 · 151.5-157°
- 끓는 점
- 422.4 · 422.4±45.0 °C(Predicted)
- 밀도
- 1.5676 · 1.5676 (estimate)
- 저장 조건
- 0 · 0-6°C
- 용해도
- 25 mg/mL · DMSO: 25 mg/mL (69.13 mM)
- 산도 계수 (pKa)
- 1.93 · 1.93±0.25(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- Merck
- 13 · 13,111
- BRN
- 2953865 · 2953865
- 주요 응용
- 농업환경
- InChI
- InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
- InChIKey
- NUFNQYOELLVIPL-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(OC2=CC=C(C(F)(F)F)C=C2Cl)=CC=C1[N+]([O-])=O
- NIST
- 5 · Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-(50594-66-6)
- EPA
- Acifluorfen (50594-66-6)
화학적 성질
A diphenyl ether, is a combustible, off-white, light tan or brown solid.
안전 및 규제
GHS 분류
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information2002/2076
Other Safety InformationIMAP assessments - Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute Tox. 4 *
독성 정보
Carcinogen ClassificationNot listed by IARC.
USGS Health-Based Screening Levels for Evaluating Water-Quality
Acifluorfen
49315
Pesticide
80
Value is for acifluorfen, sodium CASRN 6247659
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG5643070
- ridadr
- UN 3077
- HS 번호
- 29189900
- risk_code
- 22-38-41-50/53
- hazard_code
- Xn;N,N,Xn
- safety_code
- 24-39-60-61
- 위험 등급
- 9
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Pesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.
Cellular LocationsMembrane
용도 및 제조
UsesThis is a man-made compound that is used as a pesticide.
General Manufacturing InformationBenzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-: ACTIVE
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: A member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds.
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