基本情報
- CAS
13037-60-0- 標準SMILES
S=C=Nc1ccccc1Br- InChIKey
PAFORXDSYWMYGP-UHFFFAOYSA-N- 分子式
- C7H4BrNS
- 平均分子量
- 214.08 g/mol
- 単同位体質量
- 212.92478
名称と識別子
- 優先名称
- 1-Bromo-2-isothiocyanatobenzene
- IUPAC
- 1-bromo-2-isothiocyanatobenzene
- 英語名
- bromoisothiocyanatobenzene
- 分子式
- C7H4BrNS
- 分子量
- 214.08236
名称と別名
名称をさらに表示
データベース識別子
- CAS
13037-60-0、64217-61-4- PubChem CID
- 611654
- DTXSID
DTXSID00156495- EC Number
- 264-732-4、626-134-5
- Nikkaji
- J1.470.910J
物性
構造計算による物性
- XLogP
- 4
- 極性表面積
- 44.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 154
安全と法規制
GHS分類
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (97.9%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (12.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (87.2%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (87.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (91.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H334 (87.2%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory];H335 (89.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
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