1-ナフトアルデヒド

1-Naphthaldehyde

HCID 6195CAS 30678-61-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1cccc2ccccc12
InChIKey: SQAINHDHICKHLX-UHFFFAOYSA-N
分子式: C11H8O
平均分子量: 156.18 g/mol
単同位体質量: 156.05751487

名称と識別子

優先名称: 1-Naphthaldehyde
IUPAC: naphthalene-1-carbaldehyde
現地名: 1-ナフトアルデヒド
英語名: 1-Naphthaldehyde
分子式: C11H8O
分子量: 156.18

名称と別名

1-Naphthaldehyde66-77-3naphthalene-1-carbaldehyde1-Formylnaphthalenealpha-Naphthaldehyde1-Naphthylaldehydealpha-Naphthal1-NAPHTHALENECARBOXALDEHYDEalpha-Naphthylcarboxaldehydealpha-NaphthylaldehydeH3I0B5F8SXDTXSID5058775

名称をさらに表示

1-ナフトアルデヒド1-ホルミルナフタレン1-ナフタレンカルボアルデヒドナフトアルデヒドα-ナフトアルデヒドナフタレン-1-カルボアルデヒド1-ナフタレンカルバルデヒド1‐ナフトアルデヒドΑ-ナフタルデヒド1-ナフトアルデヒド, 97%α-ナフタルデヒド, 90%naphthalNaphthalene-1-carboxaldehyde

CHEBI:52367NSC-6106RefChem:434723DTXCID2044686200-633-4Naphthaldehydenaphthalene-1-aldehydeI-Napthaldehyde

データベース識別子

CAS: 30678-61-6、66-77-3
PubChem CID: 6195
DTXSID: DTXSID5058775
ChEMBL: CHEMBL3265260
ChEBI: CHEBI:52367
UNII: H3I0B5F8SX
EC Number: 200-633-4
Nikkaji: J4.846A

物性

構造計算による物性

XLogP: 3.1
極性表面積: 17.1 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: 1
重原子数: 12
形式電荷: 0
複雑度: 164

実験および物理化学的性質

Physical DescriptionYellow liquid with a pungent odor; [Alfa Aesar MSDS]

Kovats Retention Index · 3 件

1467

249.26；257.4

2364

物理化学的性質

融点: 1 · 1-2 °C (lit.)
沸点: 160 · 160-161 °C/15 mmHg (lit.)
比重(密度): 1.15 g/mL · 1.15 g/mL at 25 °C (lit.)
蒸気密度: 1 · >1 (vs air)
屈折率: 20 · n20/D 1.652(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 1 g/l · <1g/l
外見: 液体
比重: 1.15 · 1.15
色: クリアイエローからダークイエローブラウン
PH: 7 · 7 (< 1g/l, H2O, 20℃)
水溶解度: エタノール、エーテル、アセトン、ベンゼンに可溶。水に不溶。
BRN: 386082 · 386082
InChI: 1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H
InChIKey: SQAINHDHICKHLX-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cccc2ccccc12
CAS データベース: 66 · 66-77-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Naphthalenecarboxaldehyde(66-77-3)
EPAの化学物質情報: 1 · 1-Naphthaldehyde (66-77-3)

化学的性質

化学的特性Yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H290 (41.4%): May be corrosive to metals [Warning Corrosive to Metals]；H301 (42.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (56.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (42.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (41.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (11.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (41.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H412 (41.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P234, P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P362+P364, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 133 reports by companies from 12 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 · 2 件

Chemical: 1-Naphthalenecarboxaldehyde

1-Naphthaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes somnolence and muscle weakness in oral lethal-dose studies of rats; Dermal LD50 (guinea pig) >20 mL/kg; [RTECS] A skin, respiratory tract, and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See 2-Hydroxy-1-naphthaldehyde. See 2-Methylbenzaldehyde.

Hazard Classes and CategoriesMet. Corr. 1 (41.4%)；Acute Tox. 3 (42.1%)；Acute Tox. 4 (56.4%)；Acute Tox. 4 (42.9%)；Skin Corr. 1A (41.4%)；Skin Irrit. 2 (11.3%)；Eye Dam. 1 (41.4%)；Aquatic Chronic 3 (41.4%)

法規制情報

Regulatory Information · 2 件

Chemical: 1-Naphthalenecarboxaldehyde

1-Naphthaldehyde: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
rtecs: QJ0190000
ridadr: 3082
hs_code: 29122900
risk_code: 22-36/37/38
化審法: (4)-1431
消防法: 危-4-3-III
hazard_code: Xn,Xi
safety_code: 37/39-26-24/25-36/37-23-36-16
packing_group: III
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Metabolism/Metabolites1-Naphtaldehyde has known human metabolites that include 1-Nahthalenethanol and 1-Naphthoic acid.；1-Naphtaldehyde is a known human metabolite of terbinafine.

Cellular LocationsMembrane

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing Information1-Naphthalenecarboxaldehyde: ACTIVE

応用分野

使用1-Naphthaldehyde is used in the synthesis of single-crystalline homochiral porous metal-organic frameworks (MOFs). It is also a starting material for the Canizzaro reaction to produce 1-Naphthoic acid and 1-Naphthalenemethanol.

調製方法

純化方法Distil 1-naphthaldehyde with steam, extract the distillate into Et2O, dry (Na2SO4), filter, evaporate the filtrate and distil the residue in a vacuum. [Beilstein 7 IV 1286.]

上流・下流製品情報

下流製品

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

補足説明

定義ChEBI: A naphthaldehyde with a formyl group at position 1.