3-Nitrobenzyl alcohol
(3-NITROPHENYL)METHANOL · NOBA · RARECHEM AL BD 0189 · m-nitro-benzylalcoho · 3-Nitrobenzylalkohol · M-NITROBENZYL ALCOHOL · 3-NITROBENZYL ALCOHOL · m-Nitrobenzenemethanol
식별자 및 물리적 특성
| CAS No. | 619-25-0 |
|---|---|
| 분자식 | C7H7NO3 |
| 평균 분자량 | 153.14 g/mol |
| 단동위원소 질량 | 153.04259309 g/mol |
| SMILES | O=[N+]([O-])c1cccc(CO)c1 |
| InChIKey | CWNPOQFCIIFQDM-UHFFFAOYSA-N |
| PubChem CID | 69267 |
| ChEBI | CHEBI:191016 |
| EC No. | 210-588-2 |
| DTXSID | DTXSID0060698 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 66.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 143 |
| 증기압 | 0.0000858 [mmHg] |
| Physical Description | Liquidmp = 30-32 deg C[Sigma-Aldrich MSDS] |
| Kovats Retention Index | 1545 |
| 녹는점 | 30-32 °C(lit.) |
| 끓는 점 | 175-180 °C3 mm Hg(lit.) |
| 밀도 | 1.29 g/mL at 20 °C(lit.) |
| 굴절률 | 1.5730 |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,2-8°C |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 13.82±0.10(Predicted) |
| 색상 | 노란색 |
| 용해도 | 물에 용해됩니다. |
| BRN | 2044769 |
| 유전율 | 22.0 |
| InChI | 1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2 |
| InChIKey | CWNPOQFCIIFQDM-UHFFFAOYSA-N |
| SMILES | OCc1cccc(c1)[N+]([O-])=O |
| NIST | Benzenemethanol, 3-nitro-(619-25-0) |
| EPA | Benzenemethanol, 3-nitro- (619-25-0) |
화학적 성질
yellow to brown crystalline low melting solid
안전 및 규제
| GHS 분류 | WarningH302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (28.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 3 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 | Benzenemethanol, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (28.6%)Acute Tox. 4 (14.3%)Skin Irrit. 2 (85.7%)Eye Irrit. 2A (85.7%)STOT SE 3 (85.7%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DP0657000 |
| 관세 코드 | 29062900 |
| 위험 문구(R) | 11-34 |
| 위험 표시 | Xi,C,F |
| 안전 문구(S) |
용도
용도
3-Nitrobenzyl alcohol is the best substrate for cytosolic alcohol dehydrogenase. 3-Nitrobenzyl alcohol was employed as matrix during fast-atom bombardment mass spectrometry. It was used in isolation of palmitylated peptide fragment from bovine rhodopsin and its characterization by mass spectrometry. It has been used as a liquid matrix for fast atom bombardment[1] and matrix-assisted laser desorption ionization. In electrospray ionization 3-NBA is doped into low surface tension spray solvents to increase analyte charging.
일반 설명
3-Nitrobenzyl alcohol is the best substrate for cytosolic alcohol dehydrogenase.