3-イソチオシアナト安息香酸

Benzoic acid, 3-isothiocyanato-

HCID 75046

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2131-63-7
標準SMILES: O=C(O)c1cccc(N=C=S)c1
InChIKey: PJRBPKOOGLKPFB-UHFFFAOYSA-N
分子式: C8H5NO2S
平均分子量: 179.2 g/mol
単同位体質量: 179.00409958

名称と識別子

優先名称: Benzoic acid, 3-isothiocyanato-
IUPAC: 3-isothiocyanatobenzoic acid
現地名: 3-イソチオシアナト安息香酸
英語名: 3-Carboxyphenyl isothiocyanate
分子式: C8H5NO2S
分子量: 179.2

名称と別名

3-Isothiocyanatobenzoic acid2131-63-7Benzoic acid, 3-isothiocyanato-DTXSID00175580NSC 53162RefChem:118406DTXCID8098071671-009-0PJRBPKOOGLKPFB-UHFFFAOYSA-N3-Carboxyphenyl isothiocyanate3-CarboxyphenylisothiocyanateMFCD00041367

名称をさらに表示

3-イソチオシアナト安息香酸イソチオシアン酸3-カルボキシフェニルRARECHEM AL BO 04393-Carboxyphenyl isothiocyate3-Carboxyphenyl isothiocyanate-97%

NSC53162m-carboxyphenyl isothiocyanateSCHEMBL6873023-Isothiocyanatobenzoic acid #ALBB-000195NSC-53162SBB028494AKOS002657883

データベース識別子

CAS: 2131-63-7
PubChem CID: 75046
DTXSID: DTXSID00175580
EC Number: 671-009-0
Nikkaji: J265.475J

物性

構造計算による物性

XLogP: 3
極性表面積: 81.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 223

物理化学的性質

融点: 165 °C · 165 °C
沸点: 381.2 · 381.2±25.0 °C(Predicted)
比重(密度): 1.3522 · 1.3522 (rough estimate)
屈折率: 1.637 · 1.6370 (estimate)
酸解離定数(Pka): 3.72 · 3.72±0.10(Predicted)
水溶解度: 100.4 mg/L · 100.4mg/L(25℃)
BRN: 2209003 · 2209003
CAS データベース: 2131 · 2131-63-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (85.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (57.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (28.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (85.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (28.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (14.3%): 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 7 reports by companies from 3 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)；Acute Tox. 4 (85.7%)；Skin Irrit. 2 (14.3%)；Eye Dam. 1 (28.6%)；Eye Irrit. 2 (14.3%)；Acute Tox. 4 (85.7%)；Resp. Sens. 1 (28.6%)；STOT SE 3 (14.3%)