Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-Phenoxybenzoic acid
3-phenoxybenzoic · RARECHEM AL BE 0058 · m-phenoxy-benzoicaci · 3-phenoxy-benzoicaci · M-PHENOXYBENZOIC ACID · 3-PHENOXYBENZOIC ACID · Permethrin Impurity 1 · Permethrin Impurity 9
식별자 및 물리적 특성
| CAS No. | 3739-38-6 |
|---|---|
| 분자식 | C13H10O3 |
| 평균 분자량 | 214.22 g/mol |
| 단동위원소 질량 | 214.06299418 g/mol |
| SMILES | O=C(O)c1cccc(Oc2ccccc2)c1 |
| InChIKey | NXTDJHZGHOFSQG-UHFFFAOYSA-N |
| PubChem CID | 19539 |
| ChEMBL | CHEMBL663 |
| ChEBI | CHEBI:72631 |
| EC No. | 223-121-2 |
| DTXSID | DTXSID1038321 |
화학 및 물리적 성질
| XLogP | 3.9 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 233 |
| 농약 | Pesticides -> Insecticides -> Pyrethroid insecticides -> Pyrethroid ester insecticides -> Transformation productsPesticide -> transformation productEnvironmental transformation -> Pesticide transformation products (metabolite, successor)Pesticide degradation product |
| LogP(분배 계수) | 3.913.6 |
| 녹는점 | 149 - 150 °C147-149 °C (lit.) |
| Physical Description | Solid |
| Collision Cross Section | 155.6 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID1038321]155.84 Ų [M-H]- |
| 끓는 점 | 314.35°C (rough estimate) |
| 밀도 | 1.1956 (rough estimate) |
| 굴절률 | 1.5090 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 3.95(at 25℃) |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 물에 용해됩니다. |
| BRN | 2105574 |
| InChI | InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) |
| InChIKey | NXTDJHZGHOFSQG-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1 |
| EPA | Benzoic acid, 3-phenoxy- (3739-38-6) |
화학적 성질
ALMOST WHITE CRYSTALLINE POWDER
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 73 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Hazard Traits - Developmental ToxicityEndocrine ToxicityNeurotoxicityOther Toxicological Hazard TraitsReproductive Toxicity |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| USGS Health-Based Screening Levels for Evaluating Water-Quality | 3-Phenoxybenzoic acid68873Pesticide degradation productSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | DH6293500 |
| 운송 번호(UN) | 3077 |
| 독성 | mouse,LD50,intraperitoneal,350mg/kg (350mg/kg),Journal of Agricultural and Food Chemistry. Vol. 25, Pg. 9, 1977. |
| 관세 코드 | 29189090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | 9 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3-Phenoxybenzoic acid was used as standard in the determination of urinary residues of 3-phenoxybenzoic acid by GLC with electron-capture detection method. It was also used in the synthesis of poly(ether-ketones).