ノルボルナン-2-酢酸

Norborn-2-ylacetic acid

HCID 79139CAS 1007-01-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CC1CC2CCC1C2
InChIKey: FYHBMPWRHCWNBC-UHFFFAOYSA-N
分子式: C9H14O2
平均分子量: 154.21 g/mol
単同位体質量: 154.09937969

名称と識別子

優先名称: Norborn-2-ylacetic acid
IUPAC: 2-(2-bicyclo[2.2.1]heptanyl)acetic acid
現地名: ノルボルナン-2-酢酸
英語名: 2-NORBORNANEACETIC ACID
分子式: C9H14O2
分子量: 154.21

名称と別名

Norborn-2-ylacetic acidEINECS 213-747-4NSC 174059RefChem:854699213-747-42-Norbornaneacetic acid1007-01-82-(Bicyclo[2.2.1]heptan-2-yl)acetic acidBicyclo[2.2.1]heptane-2-acetic acidBicyclo[2.2.1]hept-2-ylacetic acidNorbornane-2-acetic acid2-(2-bicyclo[2.2.1]heptanyl)acetic acid

名称をさらに表示

(2-ノルボルニル)酢酸2-ノルボルナン酢酸ノルボルナン-2-酢酸ビシクロ[2.2.1]ヘプタン-2-酢酸ビシクロ[2.2.1]ヘプト-2-イル酢酸2-{ビシクロ[2.2.1]ヘプタン-2-イル}酢酸FR-2179NSC174059SBB008500AKOS B019691127264_ALDRICHTIMTEC-BB SBB008500

MFCD001675822-{bicyclo[2.2.1]heptan-2-yl}acetic acid2-norbornan-2-ylacetic acidBicyclo[2.2.1]hept-2-yl-acetic acid2-bicyclo[2.2.1]hept-2-ylacetic acidBICYCLO(2.2.1)HEPT-2-YLACETIC ACIDNORBORNYL-2-ACETIC ACIDNorbornaneacetate (NBA)

データベース識別子

CAS: 1007-01-8、6485-19-4
PubChem CID: 79139
DTXSID: DTXSID10905673
ChEMBL: CHEMBL457859
EC Number: 213-747-4
Nikkaji: J117A

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 176

物理化学的性質

融点: 95 °C · 95 °C
沸点: 107 · 107-108 °C3 mm Hg(lit.)
比重(密度): 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4827(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.72 · 4.72±0.10(Predicted)
InChI: 1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11)/t6-,7+,8/m1/s1
InChIKey: FYHBMPWRHCWNBC-KVARREAHSA-N
SMILES: OC(=O)CC1C[C@@H]2CC[C@H]1C2
CAS データベース: 1007 · 1007-01-8(CAS DataBase Reference)

化学的性質

化学的特性CLEAR COLOURLESS TO YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H303 (33.3%): May be harmful if swallowed [Warning Acute toxicity, oral]；H313 (33.3%): May be harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P301+P317, P302+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 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.