Norborn-2-ylacetic acid

HCID 79139

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Basic information

CAS: 1007-01-8
Standard SMILES: O=C(O)CC1CC2CCC1C2
InChIKey: FYHBMPWRHCWNBC-UHFFFAOYSA-N
Molecular formula: C9H14O2
Average molar mass: 154.21 g/mol
Monoisotopic mass: 154.09937969

Names & identifiers

Preferred name: Norborn-2-ylacetic acid
IUPAC: 2-(2-bicyclo[2.2.1]heptanyl)acetic acid
English name: 2-NORBORNANEACETIC ACID
Molecular formula: C9H14O2
Molecular weight: 154.21

Names & synonyms

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

Show more names

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)

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 95 °C · 95 °C
Boiling point: 107 · 107-108 °C3 mm Hg(lit.)
Density: 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4827(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
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 DataBase Reference: 1007 · 1007-01-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: Eyeshields, Gloves
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 2916200090 · 2916200090
Storage Class: 12 · 12 - Non Combustible Liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

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.