1,2-ジアミノ-3,4-ジフルオロベンゼン

3,4-Difluorobenzene-1,2-diamine

HCID 2736753CAS 153505-39-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccc(F)c(F)c1N
InChIKey: QILZDWMMWFCBPW-UHFFFAOYSA-N
分子式: C6H6F2N2
平均分子量: 144.12 g/mol
単同位体質量: 144.04990452

名称と識別子

優先名称: 3,4-Difluorobenzene-1,2-diamine
IUPAC: 3,4-difluorobenzene-1,2-diamine
現地名: 1,2-ジアミノ-3,4-ジフルオロベンゼン
英語名: 2,3-DIFLUORO-6-NITROANILINE
分子式: C6H6F2N2
分子量: 144.12

名称と別名

3,4-difluorobenzene-1,2-diamine153505-39-6DTXSID90371574RefChem:270924DTXCID50322608671-859-21,2-DIAMINO-3,4-DIFLUOROBENZENE5,6-Difluorobenzene-1,2-diamineMFCD001531281,2-Benzenediamine, 3,4-difluoro-3,4-DIFLUORO-1,2-PHENYLENEDIAMINESCHEMBL102594

名称をさらに表示

1,2-ジアミノ-3,4-ジフルオロベンゼン3,4-ジフルオロベンゼン-1,2-ジアミンBUTTPARK 14\01-66BUTTPARK 15\01-971,2-Diamino-3,4-difluoro3-DIFLUORO-6-NITROANILINE2,3-Difluoro-6-nitroaniline98%3,4-Difluorophenylene-1,2-diamine

CHEMBL1650254QILZDWMMWFCBPW-UHFFFAOYSCHEMBL30636514QILZDWMMWFCBPW-UHFFFAOYSA-N1,2-diamino-3,4-difluoro-benzene3,4-difluoro-benzene-1,2-diamineSBB086331TD1216

データベース識別子

CAS: 153505-39-6
PubChem CID: 2736753
DTXSID: DTXSID90371574
ChEMBL: CHEMBL1650254
EC Number: 671-859-2

物性

構造計算による物性

XLogP: 0.8
極性表面積: 52 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 120

物理化学的性質

融点: 114.7 · 114.7-117.2°C
沸点: 258 ℃ · 258℃
比重(密度): 1.407 · 1.407
闪点: 114 ℃ · 114℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 3.2 · 3.20±0.10(Predicted)
InChI: InChI=1S/C6H6F2N2/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,9-10H2
InChIKey: QILZDWMMWFCBPW-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(F)C(F)=C1N
CAS データベース: 153505 · 153505-39-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

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)

Aggregated GHS information provided per 2 reports by companies from 2 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.