Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看
IDENTITY
结构与身份
- 标准SMILES
- N#Cc1cc(F)c(Br)cc1F
- InChIKey
- YIEQHIRFLYNDKP-UHFFFAOYSA-N
- 分子式
- C7H2BrF2N
- 平均分子量
- 218 g/mol
- 单同位素质量
- 216.93387
COMPUTED
结构计算性质
- XLogP
- 2.5
- 极性表面积
- 23.8 Ų
- 氢键供体
- 0
- 氢键受体
- 3
- 可旋转键
- 0
- 重原子
- 11
- 形式电荷
- 0
- 复杂度
- 188
GHS
GHS分类
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
HAZARDS
危害信息
Hazard Classes and Categories
Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
ALIASES
名称与别名
4-Bromo-2,5-difluorobenzonitrile133541-45-4DTXSID30566548RefChem:290581DTXCID80517323837-700-8MFCD118470494-bromo-2,5-difluoro-benzonitrileBenzonitrile, 4-bromo-2,5-difluoro-SCHEMBL1630792SCHEMBL31746624YIEQHIRFLYNDKP-UHFFFAOYSA-NAKOS016004819CS-W005705AC-28614AS-20035DA-16616SY029144EN300-124068F069429
REACTIONS
