3-ブロモ-2-ニトロトルエン

Benzene, 1-bromo-3-methyl-2-nitro-

HCID 142929

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 52414-97-8
標準SMILES: Cc1cccc(Br)c1[N+](=O)[O-]
InChIKey: XDKMDDOCVPNVMB-UHFFFAOYSA-N
分子式: C7H6BrNO2
平均分子量: 216.03 g/mol
単同位体質量: 214.95819

名称と識別子

優先名称: Benzene, 1-bromo-3-methyl-2-nitro-
IUPAC: 1-bromo-3-methyl-2-nitrobenzene
現地名: 3-ブロモ-2-ニトロトルエン
英語名: 3-BROMO-2-NITROTOLUENE
分子式: C7H6BrNO2
分子量: 216.03

名称と別名

52414-97-8Benzene, 1-bromo-3-methyl-2-nitro-DTXSID10200433RefChem:323655DTXCID101229243-Bromo-2-nitrotoluene1-bromo-3-methyl-2-nitrobenzene6-bromo-2-methyl-1-nitrobenzeneMFCD026736311-bromo-3-methyl-2-nitro-benzenebromonitrotolueneSCHEMBL1496075

名称をさらに表示

3-ブロモ-2-ニトロトルエン3-bromo-2-nitrobenzene2-Nitro-3-Bromo Toluene3-BROMO-2-NITROTOLUENE 98%3-Bromo-2-nitrotoluene,98%3-BROMO-2-NITROTOLUENE,97% min

3-Bromo-2-nitrotoluene, 97%SCHEMBL16956318SCHEMBL21708107SCHEMBL28450045SCHEMBL29410575XDKMDDOCVPNVMB-UHFFFAOYSA-NCL8954GEO-00529

データベース識別子

CAS: 52414-97-8
PubChem CID: 142929
DTXSID: DTXSID10200433
EC Number: 671-733-7
Nikkaji: J2.550.213B

物性

構造計算による物性

XLogP: 2.8
極性表面積: 45.8 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: 0
重原子数: 11
形式電荷: 0
複雑度: 157

物理化学的性質

融点: 25 · 25-29 °C (lit.)
沸点: 267 ℃ · 267℃
比重(密度): 1.612 g/mL · 1.612 g/mL at 25 °C (lit.)
屈折率: 1.612 · 1.6120 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
比重: 1.612 · 1.612
InChI: 1S/C7H6BrNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
InChIKey: XDKMDDOCVPNVMB-UHFFFAOYSA-N
SMILES: Cc1cccc(Br)c1[N+]([O-])=O
CAS データベース: 52414 · 52414-97-8(CAS DataBase Reference)

化学的性質

化学的特性yellow crystalline low melting mass

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): 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 (66.7%): 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 3 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 (66.7%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (66.7%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 29049090
risk_code: 36/37/38-20/21/22
hazard_code: Xn
safety_code: 36/37/39-26-22
ストレージクラス: 12 - Non Combustible Liquids

化学と産業

上流・下流製品情報

上流原料

4-ブロモ-2-ニトロトルエン 2-ニトロトルエン亜硝酸tert-ブチル 3-メチル-2-ニトロアニリンアセトニトリル臭化銅(I)

サプライヤー90 社

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

化合物ノート

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