化合物信息

ID:4153

分子式

C₆H₅BrO

精确质量

171.95237678

InChI

InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H

InChIKey

VADKRMSMGWJZCF-UHFFFAOYSA-N

Canonic Smiles

Oc1ccccc1Br

Isomeric Smiles

Oc1ccccc1Br

JChem

Acid pKa

8.155259

质子受体

质子供体

LogD (pH = 5.5)

2.43748

LogD (pH = 7.4)

2.368648

Log P

2.4384332

摩尔折射率

35.6617

极化性

13.7880945

极化表面积

20.23

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

2.52

LOG S

-1.36

溶解度

7.60e+00 g/l

IUPAC传统名

2-bromophenol bromophenol

别名

o-bromophenolBromophenolo-bromo-phenol2-bromophenol2-Bromfenolo-BROMOPHENOL2-Bromophenol 97%1-Bromo-2-hydroxybenzene2-溴苯酚2-Bromophenol

IUPAC标准名

2-bromophenol

Beilstein号

1905115

默克索引号

141428

保存注意事项

Harmful/Light Sensitive/Store under Argon

Light Sensitive

MSDS下载

下载链接

易燃气体类别1

易燃气溶胶，第1,2类

易燃液体，类别1,2,3

自反应物质和混合物，类型B，C，D，E，F

自燃液体类别1

自燃固体类别1

自我放热物质和混合物，类别1,2

与水接触的物质和混合物，放出易燃气体类别1,2,3

有机过氧化物，类别B，C，D，E，F

H226-H302-H315-H319-H335-H400

H400-H302-H312-H315-H319-H335-H227

1993

UN3082

10-22-36/37/38

21/22-36/37/38-50

16-36/37/39

26-36/37-61

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

P261-P273-P305+P351+P338

P261-P280H-P273-P305+P351+P338

UN 1993 3/PG 3

理化性质

产品相关信息

药理学性质

human ... ALOX12(239), ALOX15(246)

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MP Biomedicals

05215711

MP Biomedicals Rare Chemical collection

DrugBank

DB04586

Drug Groups

experimental

Toxicity

Oral, mouse: LD₅₀ = 652 mg/kg

Sigma Aldrich

130915

包装
1, 10, 50 g in glass bottle

数据源提供

• Reacts with n-BuLi to give a dilithio derivative, which reacts with electrophiles at carbon in a useful synthesis of ortho-substituted phenols: J. Org. Chem., 49, 5267 (1984).

IUPAC传统名

2-bromophenol bromophenol

别名

o-bromophenolBromophenolo-bromo-phenol2-bromophenol2-Bromfenolo-BROMOPHENOL2-Bromophenol 97%1-Bromo-2-hydroxybenzene2-溴苯酚2-Bromophenol

IUPAC标准名

2-bromophenol

Beilstein号

默克索引号

MP Biomedicals Rare Chemical collection

DrugBank

DB04586

Drug Groups

experimental

Toxicity

Oral, mouse: LD₅₀ = 652 mg/kg

Sigma Aldrich

130915

包装
1, 10, 50 g in glass bottle

数据源提供

• Reacts with n-BuLi to give a dilithio derivative, which reacts with electrophiles at carbon in a useful synthesis of ortho-substituted phenols: J. Org. Chem., 49, 5267 (1984).

安全信息

理化性质

产品相关信息

药理学性质

human ... ALOX12(239), ALOX15(246)

对水环境的危害

急性危害，类别1

慢性危害，类别1,2

急性毒性（口服，皮肤接触，吸入），类别4

皮肤刺激，类别2

眼刺激，类别2

皮肤过敏，类别1

特定目标器官毒性 -一次接触，类别3

有害性 (X)

环境危害性 (N)

密度

1.6235 g/mL at 25 °C

1.492 g/mL at 25 °C(lit.)

1.636

折射率

n20/D 1.589(lit.)

n20/D 1.589

1.5890