3,5-Dimethylpyridine (HCID 11565)

名称と識別子

優先名称: 3,5-Dimethylpyridine
IUPAC: 3,5-dimethylpyridine
現地名: 3,5-ルチジン
英語名: 3,5-Lutidine
分子式: C7H9N
分子量: 107.15

名称と別名

3,5-DIMETHYLPYRIDINE3,5-Lutidine591-22-0Pyridine, 3,5-dimethyl-DTXSID50522546Q4YPZ045VNSC-60736DTXCID0030825RefChem:91617209-708-63,5-dimethyl-pyridineMFCD00006404

名称をさらに表示

3,5-ルチジン3,5-ジメチルピリジン3，5ルチジン3,5‐ルチジン35LLutidine,98%3,5-Lutidine>3,5-Lutidine,99%3,5-LUTIDINE, 98+%3,5-Dimetylpyridine3,5-dimethyl-pyridin

3,5-Dimethylpyridine; NSC 607363,5-LutdcineNicotine Impurity 6UNII-6Q4YPZ045V3,5 lutidineNSC60736EINECS 209-708-6NSC 60736

データベース識別子

CAS: 591-22-0
PubChem CID: 11565
DTXSID: DTXSID5052254
UNII: 6Q4YPZ045V
EC Number: 209-708-6
Nikkaji: J6.756C

物性

構造計算による物性

XLogP: 1.8
極性表面積: 12.9 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 62

実験および物理化学的性質

Vapor Pressure1.74 [mmHg]

Physical Description · 2 件

Liquid

Colorless liquid with an unpleasant odor; [Alfa Aesar MSDS]

Kovats Retention Index · 3 件

957.7；947.4；963；963；964；952；954；974；957；965；972；987；951；951；917；924.4

980；970；978.9；980.5；963.5；961.4；966；967.7；155.01

1410；1415；1419；1391；1390；1414；1400；1405；1408；1408；1410

物理化学的性質

融点: -9 °C · -9 °C (lit.)
沸点: 169 · 169-170 °C (lit.)
比重(密度): 0.939 g/mL · 0.939 g/mL at 25 °C (lit.)
蒸気圧: 1.5 mm · 1.5 mm Hg ( 20 °C)
屈折率: 20 · n20/D 1.504(lit.)
闪点: 128 °F · 128 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
酸解離定数(Pka): 6.15 · 6.15(at 25℃)
色: クリアイエロー
水溶解度: 33 g/L · 33g/L（20℃）
比熱容量: 1.72 J/ · Cp(liquid): 1.72 J/(g·K), at 25℃
BRN: 105682 · 105682
Henry's Law Constant: 1.4 · 1.4×100 mol/(m3Pa) at 25℃, Andon et al. (1954)
InChI: 1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3
InChIKey: HWWYDZCSSYKIAD-UHFFFAOYSA-N
SMILES: Cc1cncc(C)c1
LogP: 1.78 · 1.780
CAS データベース: 591 · 591-22-0(CAS DataBase Reference)
NISTの化学物質情報: 3 · Pyridine, 3,5-dimethyl-(591-22-0)
EPAの化学物質情報: 3 · 3,5-Dimethylpyridine (591-22-0)

化学的性質

化学的特性CLEAR YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H301+H331 (18.8%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]；H301 (71.8%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (28.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (48.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (51%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (32.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (67.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (10.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (96%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H330 (10.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H331 (24.2%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (63.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (77.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 149 reports by companies from 11 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

Regulatory Information · 5 件

Chemical: Pyridine, 3,5-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Pyridine, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyridine, 3,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 18-12-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10608

3,5-Dimethylpyridine: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; Toxic by ingestion and inhalation; Harmful by skin absorption; [Alfa Aesar MSDS] See Pyridine.

Hazard Classes and Categories · 1 件

Flam. Liq. 3 (100%)；Acute Tox. 3 (71.8%)；Acute Tox. 4 (28.2%)；Acute Tox. 3 (48.3%)；Acute Tox. 4 (51%)；Skin Corr. 1B (32.2%)；Skin Irrit. 2 (67.8%)；Skin Sens. 1B (10.7%)；Eye Dam. 1 (96%)；Acute Tox. 2 (10.7%)；Acute Tox. 3 (24.2%)；Acute Tox. 4 (63.8%)；STOT SE 3 (77.2%)

法規制情報

Regulatory Information · 5 件

Chemical: Pyridine, 3,5-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Pyridine, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyridine, 3,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 18-12-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10608

3,5-Dimethylpyridine: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 8
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29333999
risk_code: 10-20/21/22-36/37/38-41-34-23/25-21
化審法: (5)-712
消防法: 危-4-2-III
hazard_code: Xn,F,Xi,T
hazard_note: Irritant/Flammable
safety_code: 16-26-36-36/37-45-36/37/39
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

U.S. Production2023: <75,000 lb；2022: 75,000 - <500,000 lb；2021: 1,000,000 - <8,500,000 lb；2020: 500,000 - <1,000,000 lb

General Manufacturing InformationPyridine, 3,5-dimethyl-: ACTIVE

応用分野

使用3,5-Lutidine is a reactant used in the synthesis of phthalazine and pyrazine compounds, as well as other pharmaceuticals.

調製方法 · 1 件

純化方法Dry 3,5-lutidine with sodium and fractionally distil it through a Todd column (p 11) packed with glass helices. Dissolve (100mL) in dilute HCl (1:4) and steam distil this until 1L of distillate is collected. Excess conc NaOH is added to the residue which is again steam distilled. The base is extracted from the distillate, using diethyl ether. The extract is dried over K2CO3, and distilled. It is then fractionally crystallised by partial freezing. The hydrochloride has m 229o(sublimes at 190-231o), and the picrate has m 242-243o(dec, from H2O), 249-250o(dec, from AcOH). [Beilstein 20 II 161, 20 III/IV 2788, 20/6 V 60.]