2-苯基环己醇

2-苯基环己醇 基本信息
CAS号 1444-64-0 分子式 C12H16O
分子量 176.25500 精确质量 　176.12000
PSA 　20.23000 LogP 　2.70510
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等价的CAS号：

2362-61-0,16201-63-1,17540-18-0,34281-92-0,37982-27-7,40960-69-8,40960-73-4,98919-68-7,1444-64-0
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目录
基本信息 物化性质 安全信息 合成路线 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1444-64-0
3D弹球模型：
立即前往扯扯看
分子式：
C12H16O
分子量：
176.25500
中文名称：
2-苯基环己醇
英文名称：
Cyclohexanol, 2-phenyl-
中文别名：
2-苯基环己醇;
4'-Cyanoacetophenonele;
4-Cyanophenyl methyl ketone;
4-Cyanophenylmethylketone;
Benzonitrile, p-acetyl-;
Benzonitrile,4-acetyl-;
Benzonitrile,p-acetyl-;
Methylp-cyanophenylketone;
Paracyanoacetophenone;
4'-Cyanoacetophenone;
p-Acetylbenzonitrile;
4-Acetylbenzonitrile;
1-(furan-2-ylmethyl)-1H-pyrrole;
Hexane, 1,2-epoxy-;
Oxirane, butyl- (9CI);
(2S)-2-butyloxirane;
sch9724;
Gentamicin Sulfate;
4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)heptopyranoside;
Gentamycin Solution;
UNII-I16QD7X297;
Vonamycin powder V;
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside;
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate (1:1);
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-d
英文别名：
Cyclohexanol, 2-phenyl-;
Insect repellent 448;
2-PHENYLCYCLOHEXANOL;
2-phenyl-cyclohexano;
2-Fenylcyklohexanol;
Esnn;
cis-2-Phenylcyclohexanol
精确分子量/精确质量：
176.12000
极性分子表面积/PSA：
20.23000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
215-887-1
InChI：
InChI=1/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2

物化性质展开↓

密度：
1.051g/cm3
沸点：
278.5°C at 760 mmHg
闪点：
113.3°C

安全信息展开↓

海关代码：
2906299090

合成路线查看所有的合成路线

  • 1444-65-1

    2-苯基环己酮

  • →

    ~97%

  • 1444-64-0

    2-苯基环己醇

  • 5775-23-5

    1-phenyl-7-oxa-bicyclo[4.1.0]heptane

  • →

    ~86%

  • 1444-64-0

    2-苯基环己醇

  • 5775-23-5

    1-phenyl-7-oxa-bicyclo[4.1.0]heptane

  • →

  • 1589-60-2

    1-苯基环己醇

  • +

  • 1444-64-0

    2-苯基环己醇

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GW0700000
CHEMICAL NAME :
Cyclohexanol, 2-phenyl-
CAS REGISTRY NUMBER :
1444-64-0
LAST UPDATED :
199603
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C12-H16-O
MOLECULAR WEIGHT :
176.28
WISWESSER LINE NOTATION :
L6TJ AQ BR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3500 uL/kg
TOXIC EFFECTS :
Skin and Appendages - dermatitis, allergic (after systemic exposure)
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 93,26,1948
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>10 mL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 93,26,1948
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
5400 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 93,26,1948
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
2700 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 93,26,1948
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
1600 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 93,26,1948 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
180 mL/kg/13W-I
TOXIC EFFECTS :
Skin and Appendages - dermatitis, other (after systemic exposure) Related to Chronic Data - death
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 93,26,1948

海关数据查看详细

中国海关编码：2906299090

概述：
2906299090 其他芳香醇. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2906299090 other aromatic alcohols。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:2.7

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积:20.2

7.重原子数量:13

8.表面电荷:0

9.复杂度:149

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:2

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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