CAS 1877-72-1 3-Cyanobenzoic acid (HCID 15875)

Names & identifiers

Preferred name: 3-Cyanobenzoic acid
IUPAC: 3-cyanobenzoic acid
English name: 3-Cyanobenzoic acid
Molecular formula: C8H5NO2
Molecular weight: 147.13

Names & synonyms

3-CYANOBENZOIC ACID1877-72-1m-Cyanobenzoic acidBenzoic acid, 3-cyano-3-CarboxybenzonitrileBenzoic acid, m-cyano-m-CarboxybenzonitrileD2GC692D78UNII-D2GC692D78EINECS 217-511-1DTXSID00172074RefChem:93570

Show more names

3-cyanobenzoateRARECHEM AL BE 00513-Cyanobenzoic acid 98%3-Cyanobenzoic Acid >

DTXCID1094565217-511-1GYLKKXHEIIFTJH-UHFFFAOYSA-NInChI=1/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,113-Cyano-benzoic acidMFCD000024863-cyano benzoic acid3-Cyanobenzoic acid, 98%

Database identifiers

CAS: 1877-72-1
PubChem CID: 15875
DTXSID: DTXSID00172074
ChEMBL: CHEMBL66210
UNII: D2GC692D78
EC Number: 217-511-1
Nikkaji: J80.335I

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 203

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.48

Physicochemical properties

Melting point: 220 · 220-224 °C (lit.)
Boiling point: 267.22 °C · 267.22°C (rough estimate)
Density: 1.3067 · 1.3067 (rough estimate)
refractive index: 1.47 · 1.4700 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Powder
pka: 3.6 · 3.60(at 25℃)
color: White to almost white
BRN: 1862566 · 1862566
InChI: InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKey: GYLKKXHEIIFTJH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C#N)=C1
CAS DataBase Reference: 1877 · 1877-72-1(CAS DataBase Reference)
FDA UNII: 2 GC692D78 · D2GC692D78
NIST Chemistry Reference: 3 · Benzoic acid, 3-cyano-(1877-72-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-22
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, 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 75 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-22
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Cyanobenzoic acid was used in the preparation of new Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers via in situ [2+3] cycloaddition reactions with NaN3 in the presence of Zn(II) and/or Co(II) salts under hydrothermal conditions. It was also used in the synthesis of three-dimensional coordination polymer, [Mn3(OH)2Na2(3-cnba)6]n (3-Hcnba = 3-cyanobenzoic acid).