Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3,5-Dihydroxybenzoic Acid
5-carboxyresorcinol · α-Resorcylic acid · DOHBA · 3,5-DHBA · 3,5-Dihydroxybenzoic · Terbutaline Impurity A · TerButaline Ep Impurity A · Terbutaline Sulfate Impurity A
식별자 및 물리적 특성
| CAS No. | 99-10-5 |
|---|---|
| 분자식 | C7H6O4 |
| 평균 분자량 | 154.12 g/mol |
| 단동위원소 질량 | 154.02660867 g/mol |
| SMILES | O=C(O)c1cc(O)cc(O)c1 |
| InChIKey | UYEMGAFJOZZIFP-UHFFFAOYSA-N |
| PubChem CID | 7424 |
| ChEMBL | CHEMBL95308 |
| ChEBI | CHEBI:39912 |
| EC No. | 202-730-7 |
| DTXSID | DTXSID8059184 |
화학 및 물리적 성질
| XLogP | 0.9 |
|---|---|
| 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 | 147 |
| LogP(분배 계수) | 0.86 |
| 녹는점 | 237 °C236-238 °C (dec.) (lit.) |
| 증기압 | 0.0000021 [mmHg] |
| Physical Description | Beige powder[Sigma-Aldrich MSDS]Solid |
| Kovats Retention Index | 1617 |
| 끓는 점 | 237.46°C (rough estimate) |
| 밀도 | 1.3725 (rough estimate) |
| 굴절률 | 1.6400 (estimate) |
| 인화점 | 200 °C |
| 저장 조건 | Store below +30°C. |
| 용해도 | 50mg/mL, 95% 에탄올에 용해됩니다. |
| pKa(산도 계수) | 4.04(at 25℃) |
| 물리적 상태 | 가루 |
| 색상 | 미색부터 베이지까지 |
| pH | 2.3 (10g/l, H2O, 25℃) |
| 용해도 | 84 g/L (20 ºC) |
| BRN | 2207864 |
| InChI | 1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) |
| InChIKey | UYEMGAFJOZZIFP-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc(O)cc(O)c1 |
| LogP(분배 계수) | 0.860 |
| EPA | Benzoic acid, 3,5-dihydroxy- (99-10-5) |
화학적 성질
white to light yellow crystal powder
안전 및 규제
| GHS 분류 | WarningH315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (90.6%): 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 53 reports by companies from 10 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, 3,5-dihydroxy-Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 유해성 요약 | Intravenous LD50 (mouse) = 2,000 mg/kg[RTECS] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (98.1%)Eye Irrit. 2A (98.1%)STOT SE 3 (90.6%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | VH3708000 |
| 독성 | LD50 orally in Rabbit: 4160 mg/kg |
| 관세 코드 | 29182990 |
| 위험 문구(R) |
용도
용도
3,5-Dihydroxybenzoic Acid is a metabolite of alkylresorcinol in human urine and plasma. 3,5-Dihydroxybenzoic Acid is also used as biomarker of whole grain wheat and rye.