CAS 1885-35-4 3,4,5-Trimethoxybenzonitrile (HCID 15892)

Names & identifiers

Preferred name: 3,4,5-Trimethoxybenzonitrile
IUPAC: 3,4,5-trimethoxybenzonitrile
English name: 3,4,5-Trimethoxybenzonitrile
Molecular formula: C10H11NO3
Molecular weight: 193.2

Names & synonyms

3,4,5-Trimethoxybenzonitrile1885-35-4BENZONITRILE, 3,4,5-TRIMETHOXY-3,4,5-TrimethoxybenzenecarbonitrileEINECS 217-550-4GM6MN5DJ9RNSC 408924BRN 0979686UNII-GM6MN5DJ9RNSC-408924DTXSID701722034-10-00-02024 (Beilstein Handbook Reference)

Show more names

TIMTEC-BB SBB0075623,4,5-Trimethoxybenz5-TriMethoxybenzonitrile3,4,5-trimethoxy-benzonitril3,4,5-TRIMETHOXYBENZONITRILE 98+%3,4,5-Trimethoxybenzonitrile, 97+%

RefChem:90934DTXCID1094694InChI=1/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3HOSBQUSPVORCDCU-UHFFFAOYSA-NMFCD000018033,4,5-trimethoxy-benzonitrile2,5-TrimethoxybenzonitrileSCHEMBL509507

Database identifiers

CAS: 1885-35-4
PubChem CID: 15892
DTXSID: DTXSID70172203
UNII: GM6MN5DJ9R
EC Number: 217-550-4
Nikkaji: J126.369B

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 51.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 91 · 91-94 °C (lit.)
Boiling point: 180 · 180-185 °C/10 mmHg (lit.)
Density: 1.2307 · 1.2307 (rough estimate)
refractive index: 1.53 · 1.5300 (estimate)
Flash point: 180 · 180-185°C/10mm
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Orange to Green
BRN: 979686 · 979686
InChI: InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3
InChIKey: OSBQUSPVORCDCU-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(OC)=C(OC)C(OC)=C1
CAS DataBase Reference: 1885 · 1885-35-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 6 MN5DJ9R · GM6MN5DJ9R
NIST Chemistry Reference: 3 · Benzonitrile, 3,4,5-trimethoxy-(1885-35-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-21/22
Safety Statements: 26 · 26-37/39-36/37
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
RTECS: 4965000 · DI4965000
Hazard Note: 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 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+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

Regulatory Information3,4,5-Trimethoxybenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DI4965000
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38-21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-36/37
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338