4-ブロモ-2-メチルフェニルイソシアナート

4-Bromo-2-methylphenyl isocyanate

HCID 2735594

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1591-98-6
標準SMILES: Cc1cc(Br)ccc1N=C=O
InChIKey: NXAYRHQYINQHRF-UHFFFAOYSA-N
分子式: C8H6BrNO
平均分子量: 212.04 g/mol
単同位体質量: 210.96328

名称と識別子

優先名称: 4-Bromo-2-methylphenyl isocyanate
IUPAC: 4-bromo-1-isocyanato-2-methylbenzene
現地名: 4-ブロモ-2-メチルフェニルイソシアナート
英語名: 4-BROMO-2-METHYLPHENYL ISOCYANATE
分子式: C8H6BrNO
分子量: 212.04

名称と別名

4-Bromo-2-methylphenyl isocyanate1591-98-6DTXSID80370819RefChem:98096DTXCID50321853623-257-64-bromo-1-isocyanato-2-methylbenzene4-BROMO-2-METHYLPHENylisoCYANATEBenzene, 4-bromo-1-isocyanato-2-methyl-MFCD000370394-bromo-2-methylbenzenisocyanateSCHEMBL1021321

名称をさらに表示

4-ブロモ-2-メチルフェニルイソシアナートイソシアン酸4-ブロモ-2-メチルフェニルイソシアン酸4-ブロモ-2-メチルフェニル, 98%4-ブロモ-1-イソシアナト-2-メチルベンゼン5-Bromo-2-isocyanatotoluene4-Bromo-2-methylphenylisocyanate-98%4-Bromo-2-methylisocyanatophenyl ester4-Bromine-2-Methylbenzene isothiocyanate5-Bromo-2-isocyanatotoluene, 4-Bromo-1-isocyanato-2-methylbenzene

2-methyl-4-bromophenyl isocyanateNXAYRHQYINQHRF-UHFFFAOYSA-NGEO-00502SBB094574AKOS0052582494-bromo-1-isocyanato-2-methyl-benzeneAS-64350BP-12360

データベース識別子

CAS: 1591-98-6
PubChem CID: 2735594
DTXSID: DTXSID80370819
EC Number: 623-257-6
Nikkaji: J265.461J

物性

構造計算による物性

XLogP: 3.8
極性表面積: 29.4 Å²
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: 11
形式電荷: 0
複雑度: 177

物理化学的性質

融点: 47 · 47-50 °C(lit.)
沸点: 78 °C · 78 °C(Press: 1 Torr)
比重(密度): 1.44 · 1.44±0.1 g/cm3(Predicted)
闪点: 230 °F · >230 °F
BRN: 7633645 · 7633645
CAS データベース: 1591 · 1591-98-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (90.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (11.4%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (97.7%): 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, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 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 (100%)；Acute Tox. 4 (90.9%)；Skin Irrit. 2 (97.7%)；Eye Irrit. 2 (97.7%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (11.4%)；STOT SE 3 (97.7%)