Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,4-다이하이드록시벤조 산
2,4-다이하이드록시벤조산 · 2,4-Dhba · 2,4-Dihydrox · BETA-RESORCYLIC ACID · 2,4-Dihydroxybenzoesure · 4-Dihydroxybenzoic acid · Sodium aminosalicylate Impurity 3 · 2,4-Dihydroxybenzoic Acid, ≥ 98.0%
식별자 및 물리적 특성
| CAS No. | 89-86-1 |
|---|---|
| 분자식 | C7H6O4 |
| 평균 분자량 | 154.12 g/mol |
| 단동위원소 질량 | 154.02660867 g/mol |
| SMILES | O=C(O)c1ccc(O)cc1O |
| InChIKey | UIAFKZKHHVMJGS-UHFFFAOYSA-N |
| PubChem CID | 1491 |
| ChEMBL | CHEMBL328910 |
| ChEBI | CHEBI:42094 |
| EC No. | 201-946-9 |
| DTXSID | DTXSID0025074 |
| 현지명 | 2,4-다이하이드록시벤조 산 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 77.8 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 157 |
| LogP(분배 계수) | 1.63 |
| 용해도 | 57805.78 mg/mL at 25 °Csoluble in hot water, organic solvents, oilssoluble (in ethanol)8g/L |
| 끓는 점 | 309.00 to 310.00 °C. @ 760.00 mm Hg237.46°C (rough estimate) |
| 녹는점 | 226218 - 219 °C208-211 °C (dec.) (lit.) |
| 증기압 | 0.0000021 [mmHg]0Pa at 25℃ |
| Physical Description | Solid[Merck Index] White powder[Alfa Aesar MSDS]hydrated white crystals with a faint phenolic odour |
| Dissociation Constants | 3.11 (at 25 °C) |
| Kovats Retention Index | 1532 |
| 밀도 | 1.3725 (rough estimate) |
| 굴절률 | 1.6710 (estimate) |
| FEMA | 3798 | 2,4-DIHYDROXYBENZOIC ACID |
| 인화점 | 200 °C |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 3.11, 8.55, 14.0(at 25℃) |
| 색상 | 크림색에서 약간 베이지색 또는 핑크색 |
| 냄새 | 100.00?%. 약한 페놀성 |
| 생물학적 소스 | synthetic |
| 용해도 | 8g/L(20℃) |
| Merck | 14,8157 |
| JECFA Number | 908 |
| BRN | 1946213 |
| 화장품 원료 기능 | 피부 컨디셔닝 - 보습제피부 컨디셔닝 - 기타 |
| InChI | 1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) |
| InChIKey | UIAFKZKHHVMJGS-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccc(O)cc1O |
| LogP(분배 계수) | 0.98 at 23℃ and pH3.5 |
| NIST | 2,4-Dihydroxybenzoic acid(89-86-1) |
| EPA | 2,4-Resorcylic acid (89-86-1) |
화학적 성질
cream to slightly beige or pink crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (89.1%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (90.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (87.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 55 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 2,4-dihydroxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 03-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26724Status: Active Update: 16-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20707Benzoic acid, 2,4-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Intraperitoneal LD50 (mouse) > 800 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (89.1%)Eye Irrit. 2A (90.9%)STOT SE 3 (87.3%) |
| Protective Action Criteria (PAC) | 10 [mg/m3]110 [mg/m3]660 [mg/m3] |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | VH3708050 |
| 관세 코드 | 29182990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 기존화학 물질 | 97-3-15 |
| 위험 등급 | Skin Sens. 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
출처
Reported present in avocados, beer, red wine, roast coffee, sherry, smoked sausage and white wine
용도
2,4-Dihydroxybenzoic acid is used in Intermediates, Plasticizers, Plastic and Rubber Products, a organic building block.
제조 및 합성 방법
제조 방법
Prepared from resorcinol and potassium bicarbonate in glycerol or water by heating and passing carbon dioxide through the mixture.