4-Nitrobenzyl alcohol
基本情報
- CAS
51546-73-7- 標準SMILES
O=[N+]([O-])c1ccc(CO)cc1- InChIKey
JKTYGPATCNUWKN-UHFFFAOYSA-N- 分子式
- C7H7NO3
- 平均分子量
- 153.14 g/mol
- 単同位体質量
- 153.04259309
概要
4-nitrobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound.
名称と識別子
- 優先名称
- 4-Nitrobenzyl alcohol
- IUPAC
- (4-nitrophenyl)methanol
- 英語名
- Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)
- 分子式
- C7H7NO3
- 分子量
- 153.14
名称と別名
4-Nitrobenzyl alcohol619-73-8(4-Nitrophenyl)methanolp-Nitrobenzyl alcohol4-NitrobenzenemethanolBenzenemethanol, 4-nitro-Benzyl alcohol, p-nitro-p-(Hydroxymethyl)nitrobenzeneDTXSID105229886BTJ68Y9MCHEBI:41214NSC-5389
名称をさらに表示
Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)
DTXCID5030870RefChem:525937210-611-64-nitrobenzylalcoholPARANITROBENZYL ALCOHOLMFCD000073761-(Hydroxymethyl)-4-nitrobenzene(4-Nitro-phenyl)-methanol
データベース識別子
- CAS
51546-73-7、619-73-8- PubChem CID
- 69275
- DTXSID
DTXSID1052298- ChEMBL
CHEMBL153580- ChEBI
CHEBI:41214- UNII
- 86BTJ68Y9M
- EC Number
- 210-611-6
- Nikkaji
- J28.535H
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 66.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 135
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.31
Vapor Pressure0.0000858 [mmHg]
Physical DescriptionYellow or tan powder; [Alfa Aesar MSDS]
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 3.8% (2 of 53) of reports.
Warning
H302 (86.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationBenzenemethanol, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Nitrobenzene.
Hazard Classes and CategoriesAcute Tox. 4 (86.8%)
化学と産業
用途と製造
General Manufacturing InformationBenzenemethanol, 4-nitro-: ACTIVE
関連反応
115 件
化合物ノート
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