N-(propan-2-ylidene)hydroxylamine

• ChemBase编号: 110519
• 分子式: C3H7NO
• 平均质量: 73.09378
• 单一同位素质量: 73.05276385
• SMILES: CC(=NO)C
• Canonical SMILES: ON=C(C)C
• InChI: InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3
• InChIKey: PXAJQJMDEXJWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-ylidene)hydroxylamine
• IUPAC传统名: acetone oxime
• 别名: 丙酮肟; Acetoxime; 2-Propanone oxime; Propan-2-one oxime; acetone oxime; ACETOXIME; Acetone oxime

登记号

• CAS号: 127-06-0
• EC号: 204-820-1
• MDL号: MFCD00002118
• Beilstein号: 1560146
• 默克索引号: 1475
• PubChem SID: 24890499; 162096512
• PubChem CID: 67180

理论计算性质

• Acid pKa: 11.821526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11338094
• LogD (pH = 7.4): 0.11571237
• Log P: 0.115759596
• 摩尔折射率: 20.0165 cm^3
• 极化性: 7.6842756 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 59-61 °C; 60 - 63°C; 60-63 °C(lit.); 60-63°C
• 沸点: 133-135°C; 135 °C(lit.)
• 闪点: 60°C(140°F)
• 密度: 0.901; 0.901 g/mL at 25 °C(lit.)
• 疏水性(logP): 0.122

安全信息

• RTECS编号: AL6825000
• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: UN1325
• 德国WGK号: 3
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 11
• TSCA收录: 是
• GHS危险品标识: GHS02
• GHS危险声明: H228
• GHS警示性声明: P210-P241-P280-P240-P370+P378A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 95+%; 98%
• 级别: purum
• 线性分子式: (CH3)2C=NOH

详细说明

MP Biomedicals - 05215383

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A10507

包装
100, 500 g in poly bottle

参考文献

• Aldehydes and ketones can be converted to their oximes in high yield by an exchange process involving heating with acetone oxime in acetic acid at 110^o: J. Prakt. Chem., 331, 870 (1989).
• N-Protected form of hydroxylamine. For O-alkylation with sodium bromoacetate, and acid hydrolysis to O-carboxymethylhydroxylamine hydrochloride, see: Org. Synth. Coll., 3, 172 (1955).
• For use of this and other simple oximes in the formation, by DCC-coupling, of active esters of N-protected oligopeptides, which react with C-protected amino acids to give peptides in high yield, see: Chem. Pharm. Bull., 17, 2937 (1969). See Appendix 6.