Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-Methoxybenzoic Acid
M-ANISIC ACID · M-METHOXYBENZOIC ACID · 3-ANISIC ACID · RMA-108 · NSC 9264 · FEMA 3944 · NSC 27014 · AURORA 4252
식별자 및 물리적 특성
| CAS No. | 586-38-9 |
|---|---|
| 분자식 | C8H8O3 |
| 평균 분자량 | 152.15 g/mol |
| 단동위원소 질량 | 152.04734411 g/mol |
| SMILES | COc1cccc(C(=O)O)c1 |
| InChIKey | XHQZJYCNDZAGLW-UHFFFAOYSA-N |
| PubChem CID | 11461 |
| ChEMBL | CHEMBL22425 |
| ChEBI | CHEBI:88458 |
| EC No. | 209-574-9 |
| DTXSID | DTXSID2060410 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 144 |
| LogP(분배 계수) | 2.02 |
| 용해도 | soluble in boiling water, organic solventsfreely soluble (in ethanol)95% 에탄올: 용해성50mg/mL, 투명, 무색~미황색 |
| 끓는 점 | 170.00 to 172.00 °C. @ 10.00 mm Hg170-172 °C170-172 °C/10 mmHg (lit.) |
| 녹는점 | 110.5 °C105-107 °C (lit.) |
| 증기압 | 0.0015 [mmHg] |
| Physical Description | White odorless powder[Alfa Aesar MSDS]Solidwhite crystals, practically odourless |
| Kovats Retention Index | 14131404 |
| 밀도 | 1.2143 (rough estimate) |
| 굴절률 | 1.4945 (estimate) |
| FEMA | 3944 | 3-METHOXYBENZOIC ACID |
| 인화점 | 170-172°C/10mm |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 4.10(at 25℃) |
| 색상 | 황백색에서 약간 노란색을 띤 베이지색 |
| 생물학적 소스 | synthetic |
| 용해도 | 95% 에탄올(50mg/ml), 물(25°C에서 2mg/ml) 및 메탄올에 용해됩니다. |
| JECFA Number | 882 |
| BRN | 508838 |
| InChI | 1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) |
| InChIKey | XHQZJYCNDZAGLW-UHFFFAOYSA-N |
| SMILES | COc1cccc(c1)C(O)=O |
| LogP(분배 계수) | 2.02 |
| NIST | Benzoic acid, 3-methoxy-(586-38-9) |
| EPA | Benzoic acid, 3-methoxy- (586-38-9) |
화학적 성질
3-Methoxybenzoic acid is practically odorless.
안전 및 규제
| GHS 분류 | WarningH302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.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| 규제 정보 | Chemical: Benzoic acid, 3-methoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, 3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Intraperitoneal LDLo (mouse) = 250 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] See 2-Methoxybenzoic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (95.1%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | BZ4375000 |
| 독성 | LDLo ipr-mus: 250 mg/kg CBCCT* 6,144,54 |
| 관세 코드 | 29189090 |
| 위험 문구(R) | 36/37/38-22-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-24/25 |
| F 고인화성물질 | 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3-Methoxybenzoic acid is used in the synthesis and characterization of 3-methoxybenzoates of europium (III) and gadolinium (III)1. It was used in conversion of aromatic carboxylic acids into methyl esters and reduction to the corresponding primary alcohols using a sodium borohydride-THF-methanol system
일반 설명
3-Methoxybenzoic acid is an important intermediate in the synthesis of natural products.