4-Amino-3,5-dichlorobenzonitrile

HCID 522706

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Basic information

CAS: 78473-00-4
Standard SMILES: N#Cc1cc(Cl)c(N)c(Cl)c1
InChIKey: COFNCCWGWXFACE-UHFFFAOYSA-N
Molecular formula: C7H4Cl2N2
Average molar mass: 187.02 g/mol
Monoisotopic mass: 185.97515349

Names & identifiers

Preferred name: 4-Amino-3,5-dichlorobenzonitrile
IUPAC: 4-amino-3,5-dichlorobenzonitrile
English name: 4-Amino-3,5-dichlorobenzonitrile
Molecular formula: C7H4Cl2N2
Molecular weight: 187.03

Names & synonyms

4-Amino-3,5-dichlorobenzonitrile78473-00-4EINECS 278-914-6DTXSID10229109RefChem:517725DTXCID80151600278-914-6Benzonitrile, 4-amino-3,5-dichloro-4-Cyano-2,6-dichloroanilineMFCD000173412,6-Dichloro-4-cyanoanilineEN300-126764

Show more names

BUTTPARK 35\03-66TIMTEC-BB SBB0036961-aMino-2,6-dichloro-4-cyanobenzene4-Amino-3,5-dichlorobenzonitrile,99%4-Amino-3,5-dichlorobenzonitrile 98%4-Amino-3,5-dichlorobenzonitrile >

4-Amino-3,5-dichloro-benzonitrile4-amino-3,5-dichlorobenzenecarbonitrile3,5-Dichloro-4-aminobenzonitrileK52B5HA2KKSCHEMBL1752587SCHEMBL6654910BDBM6260053,5-dichloro-4-amino-benzonitrile

Database identifiers

CAS: 78473-00-4
PubChem CID: 522706
DTXSID: DTXSID10229109
UNII: K52B5HA2KK
EC Number: 278-914-6
Nikkaji: J319.770K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 116 · 116-120 °C(lit.)
Boiling point: 307.58 °C · 307.58°C (rough estimate)
Density: 1.5159 · 1.5159 (rough estimate)
refractive index: 1.64 · 1.6400 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: -2.17 · -2.17±0.10(Predicted)
color: White to Orange to Green
BRN: 2719605 · 2719605
InChI: 1S/C7H4Cl2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
InChIKey: COFNCCWGWXFACE-UHFFFAOYSA-N
SMILES: Nc1c(Cl)cc(cc1Cl)C#N
CAS DataBase Reference: 78473 · 78473-00-4(CAS DataBase Reference)
NIST Chemistry Reference: 4 · Benzonitrile, 4-amino-3,5-dichloro-(78473-00-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H317
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-43-36/37/38
Safety Statements: 36 · 36/37-36/37/39-26-22
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
Hazard Note: Harmful/Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-43-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 36/37-36/37/39-26-22
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332-H317
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralSkin Sens. 1
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312