CAS 612-41-9 3-(2-Nitrophenyl)acrylic acid (HCID 92820)

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Basic information

CAS: 612-41-9
Standard SMILES: O=C(O)C=Cc1ccccc1[N+](=O)[O-]
InChIKey: BBQDLDVSEDAYAA-UHFFFAOYSA-N
Molecular formula: C9H7NO4
Average molar mass: 193.16 g/mol
Monoisotopic mass: 193.0375077

Names & identifiers

Preferred name: 3-(2-Nitrophenyl)acrylic acid
IUPAC: 3-(2-nitrophenyl)prop-2-enoic acid
English name: 2-Nitrocinnamic acid
Molecular formula: C9H7NO4
Molecular weight: 193.16

Names & synonyms

2-Propenoic acid, 3-(nitrophenyl)-3-(2-nitrophenyl)acrylic acid3-(2-nitrophenyl)prop-2-enoic acidMLS000775419BBQDLDVSEDAYAA-AATRIKPKSA-E-3-(2-nitrophenyl)propenoic acidSTK414988SMR00036849989761-18-2SCHEMBL820084SCHEMBL3295983DTXSID00870689

Show more names

O-NITROCINNAMIC ACID(E)-3-(2-nitrophenyl)acrylic acidAKOS BBS-000026192-Nitrociamic Acid2-Nitrocinmic acidRARECHEM BK HC T331o-nitro-cinnamicaci2-NITROCINNAMIC ACID2'-NITROCINNAMIC ACIDLABOTEST-BB LT00005559

beta-(2-nitrophenyl)propenoic acidtrans-3-(2-Nitrophenyl)acrylic acidAKOS017268876DB-053819J-501880

Database identifiers

CAS: 612-41-9
PubChem CID: 92820
DTXSID: DTXSID00870689

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 243 · 243-245 °C(lit.)
Boiling point: 329.36 °C · 329.36°C (rough estimate)
Density: 1.4058 · 1.4058 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 1 · pK1:4.15 (25°C)
form: crystals
Appearance: Light yellow to yellow Solid
Water Solubility: insoluble
BRN: 2211209 · 2211209
InChI: 1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)/b6-5+
InChIKey: BBQDLDVSEDAYAA-AATRIKPKSA-N
SMILES: OC(=O)\C=C\c1ccccc1[N+]([O-])=O
CAS DataBase Reference: 612 · 612-41-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: UD3642850
hs_code: 29163900
Toxicity: mouse,LD,intraperitoneal,> 350mg/kg (350mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: REGIDITYBEHAVIORAL: ATAXIA,Indian Journal of Pharmaceutical Sciences. Vol. 49, Pg. 77, 1987.
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338